REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2r44_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXELKSAEEK SLYYRNKIKE VIDEVGKVVV GQKYXINRLL IGICTGGHIL DATA SEQUENCE LEGVPGLAKT LSVNTLAKTX DLDFHRIQFT PDLLPSDLIG TXIYNQHKGN DATA SEQUENCE FEVKKGPVFS NFILADEVNR SPAKVQSALL ECXQEKQVTI GDTTYPLDNP DATA SEQUENCE FLVLATQNPV EQEGTYPLPE AQVDRFXXKI HLTYLDKESE LEVXRRVSNX DATA SEQUENCE NFNYQVQKIV SKNDVLEIRN EINKVTISES LEKYIIELVF ATRFPAEYGL DATA SEQUENCE EAEASYILYG ASTRAAINLN RVAKAXAFFN NRDYVLPEDI KEVAYDILNH DATA SEQUENCE RIILNYEAEA EGISTRQIIE TILRKVNITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 0 G C 0.000 174.905 174.900 0.008 0.000 0.946 0 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 L N 1.032 122.269 121.223 0.024 0.000 2.072 3 L HA 0.121 4.456 4.340 -0.009 0.000 0.205 3 L C 2.710 179.600 176.870 0.033 0.000 1.079 3 L CA 1.550 56.408 54.840 0.030 0.000 0.752 3 L CB -0.459 41.616 42.059 0.027 0.000 0.906 3 L HN 0.017 nan 8.230 nan 0.000 0.436 4 K N 0.521 120.936 120.400 0.026 0.000 2.057 4 K HA -0.113 4.202 4.320 -0.009 0.000 0.207 4 K C 2.195 178.811 176.600 0.026 0.000 1.049 4 K CA 1.683 57.985 56.287 0.025 0.000 0.931 4 K CB -0.244 32.266 32.500 0.017 0.000 0.714 4 K HN 0.060 nan 8.250 nan 0.000 0.440 5 S N 0.164 115.877 115.700 0.021 0.000 2.382 5 S HA -0.126 4.339 4.470 -0.009 0.000 0.228 5 S C 1.979 176.601 174.600 0.037 0.000 1.027 5 S CA 1.107 59.318 58.200 0.018 0.000 0.991 5 S CB -0.424 62.782 63.200 0.011 0.000 0.823 5 S HN 0.511 nan 8.310 nan 0.000 0.469 6 A N 1.553 124.403 122.820 0.049 0.000 1.898 6 A HA -0.139 4.176 4.320 -0.009 0.000 0.216 6 A C 2.068 179.707 177.584 0.091 0.000 1.181 6 A CA 1.592 53.673 52.037 0.073 0.000 0.620 6 A CB -0.610 18.431 19.000 0.067 0.000 0.819 6 A HN 0.600 nan 8.150 nan 0.000 0.442 7 E N 0.141 120.385 120.200 0.074 0.000 2.058 7 E HA -0.267 4.077 4.350 -0.009 0.000 0.194 7 E C 1.840 178.487 176.600 0.080 0.000 0.997 7 E CA 1.649 58.095 56.400 0.077 0.000 0.801 7 E CB -0.216 29.518 29.700 0.057 0.000 0.746 7 E HN 0.743 nan 8.360 nan 0.000 0.450 8 E N 0.414 120.650 120.200 0.059 0.000 2.110 8 E HA -0.185 4.160 4.350 -0.009 0.000 0.193 8 E C 2.149 178.791 176.600 0.069 0.000 0.988 8 E CA 0.984 57.414 56.400 0.050 0.000 0.804 8 E CB -0.044 29.665 29.700 0.015 0.000 0.745 8 E HN 0.165 nan 8.360 nan 0.000 0.458 9 K N 0.555 121.001 120.400 0.078 0.000 2.057 9 K HA -0.131 4.184 4.320 -0.009 0.000 0.206 9 K C 2.368 179.134 176.600 0.277 0.000 1.050 9 K CA 1.294 57.652 56.287 0.118 0.000 0.935 9 K CB -0.082 32.512 32.500 0.156 0.000 0.715 9 K HN -0.056 nan 8.250 nan 0.000 0.439 10 S N 0.793 116.655 115.700 0.269 0.000 2.356 10 S HA -0.143 4.322 4.470 -0.009 0.000 0.223 10 S C 1.883 176.613 174.600 0.216 0.000 1.032 10 S CA 1.226 59.625 58.200 0.332 0.000 1.005 10 S CB -0.318 63.040 63.200 0.262 0.000 0.867 10 S HN 0.378 nan 8.310 nan 0.000 0.449 11 L N 0.771 122.067 121.223 0.122 0.000 2.083 11 L HA -0.005 4.330 4.340 -0.009 0.000 0.209 11 L C 1.952 178.854 176.870 0.053 0.000 1.083 11 L CA 2.016 56.886 54.840 0.048 0.000 0.752 11 L CB -1.232 40.851 42.059 0.040 0.000 0.899 11 L HN 0.527 nan 8.230 nan 0.000 0.433 12 Y N -0.825 119.441 120.300 -0.057 0.000 2.097 12 Y HA -0.330 4.214 4.550 -0.009 0.000 0.282 12 Y C 2.238 178.057 175.900 -0.134 0.000 1.152 12 Y CA 2.224 60.230 58.100 -0.156 0.000 1.136 12 Y CB -0.571 37.704 38.460 -0.308 0.000 0.975 12 Y HN 0.266 nan 8.280 nan 0.000 0.498 13 Y N 0.152 120.574 120.300 0.205 0.000 2.373 13 Y HA -0.084 4.461 4.550 -0.008 0.000 0.293 13 Y C 2.535 178.507 175.900 0.120 0.000 1.129 13 Y CA 1.253 59.465 58.100 0.187 0.000 1.226 13 Y CB -0.485 38.213 38.460 0.396 0.000 1.000 13 Y HN 0.070 nan 8.280 nan 0.000 0.549 14 R N -0.234 120.310 120.500 0.073 0.000 2.075 14 R HA -0.175 4.160 4.340 -0.009 0.000 0.232 14 R C 1.977 178.212 176.300 -0.108 0.000 1.126 14 R CA 1.488 57.466 56.100 -0.203 0.000 0.963 14 R CB -0.400 29.654 30.300 -0.410 0.000 0.858 14 R HN 0.281 nan 8.270 nan 0.000 0.435 15 N N 0.898 119.529 118.700 -0.115 0.000 2.188 15 N HA -0.137 4.598 4.740 -0.009 0.000 0.184 15 N C 1.407 176.830 175.510 -0.146 0.000 1.018 15 N CA 1.246 54.217 53.050 -0.132 0.000 0.858 15 N CB 0.135 38.532 38.487 -0.149 0.000 0.989 15 N HN -0.049 nan 8.380 nan 0.000 0.426 16 K N 0.465 120.755 120.400 -0.183 0.000 2.097 16 K HA -0.050 4.265 4.320 -0.009 0.000 0.206 16 K C 1.970 178.543 176.600 -0.046 0.000 1.049 16 K CA 0.752 56.956 56.287 -0.137 0.000 0.933 16 K CB -0.392 32.038 32.500 -0.116 0.000 0.717 16 K HN 0.391 nan 8.250 nan 0.000 0.442 17 I N 0.892 121.456 120.570 -0.010 0.000 2.286 17 I HA -0.303 3.862 4.170 -0.009 0.000 0.248 17 I C 2.635 178.682 176.117 -0.116 0.000 1.115 17 I CA 1.215 62.476 61.300 -0.065 0.000 1.392 17 I CB -0.269 37.683 38.000 -0.079 0.000 1.065 17 I HN 0.054 nan 8.210 nan 0.000 0.418 18 K N 0.948 121.289 120.400 -0.100 0.000 2.057 18 K HA -0.183 4.132 4.320 -0.009 0.000 0.207 18 K C 1.800 178.354 176.600 -0.076 0.000 1.049 18 K CA 1.810 58.043 56.287 -0.090 0.000 0.931 18 K CB -0.466 31.988 32.500 -0.078 0.000 0.714 18 K HN 0.518 nan 8.250 nan 0.000 0.440 19 E N -0.163 119.993 120.200 -0.074 0.000 2.106 19 E HA -0.098 4.247 4.350 -0.009 0.000 0.192 19 E C 2.098 178.669 176.600 -0.048 0.000 0.984 19 E CA 1.395 57.759 56.400 -0.060 0.000 0.806 19 E CB -0.165 29.494 29.700 -0.067 0.000 0.750 19 E HN 0.255 nan 8.360 nan 0.000 0.458 20 V N 1.495 121.380 119.914 -0.049 0.000 2.295 20 V HA -0.262 3.852 4.120 -0.009 0.000 0.246 20 V C 2.226 178.289 176.094 -0.051 0.000 1.049 20 V CA 1.568 63.844 62.300 -0.039 0.000 1.024 20 V CB -0.354 31.450 31.823 -0.033 0.000 0.648 20 V HN 0.262 nan 8.190 nan 0.000 0.447 21 I N 0.089 120.615 120.570 -0.073 0.000 2.226 21 I HA -0.225 3.940 4.170 -0.009 0.000 0.245 21 I C 2.236 178.324 176.117 -0.048 0.000 1.100 21 I CA 1.520 62.777 61.300 -0.072 0.000 1.374 21 I CB -0.493 37.451 38.000 -0.092 0.000 1.057 21 I HN 0.323 nan 8.210 nan 0.000 0.413 22 D N 0.518 120.892 120.400 -0.044 0.000 2.097 22 D HA -0.218 4.417 4.640 -0.009 0.000 0.195 22 D C 2.056 178.341 176.300 -0.024 0.000 0.989 22 D CA 1.176 55.157 54.000 -0.032 0.000 0.827 22 D CB -0.231 40.550 40.800 -0.033 0.000 0.966 22 D HN 0.248 nan 8.370 nan 0.000 0.456 23 E N 0.466 120.651 120.200 -0.025 0.000 2.077 23 E HA -0.106 4.239 4.350 -0.009 0.000 0.193 23 E C 2.009 178.602 176.600 -0.012 0.000 0.989 23 E CA 0.512 56.902 56.400 -0.018 0.000 0.800 23 E CB -0.146 29.544 29.700 -0.015 0.000 0.746 23 E HN 0.025 nan 8.360 nan 0.000 0.452 24 V N 0.118 120.021 119.914 -0.019 0.000 2.407 24 V HA -0.185 3.930 4.120 -0.009 0.000 0.248 24 V C 2.250 178.343 176.094 -0.002 0.000 1.055 24 V CA 1.824 64.114 62.300 -0.018 0.000 1.049 24 V CB -0.963 30.837 31.823 -0.039 0.000 0.662 24 V HN 0.492 nan 8.190 nan 0.000 0.455 25 G N -0.422 108.375 108.800 -0.005 0.000 2.498 25 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.219 25 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.219 25 G C 1.575 176.490 174.900 0.025 0.000 1.119 25 G CA 0.419 45.522 45.100 0.005 0.000 0.766 25 G HN 0.498 nan 8.290 nan 0.000 0.552 26 K N -0.321 120.096 120.400 0.028 0.000 2.217 26 K HA 0.070 4.384 4.320 -0.009 0.000 0.202 26 K C 2.138 178.819 176.600 0.135 0.000 1.051 26 K CA 0.688 57.004 56.287 0.047 0.000 0.952 26 K CB 0.157 32.657 32.500 0.001 0.000 0.736 26 K HN 0.288 nan 8.250 nan 0.000 0.453 27 V N 0.405 120.399 119.914 0.133 0.000 2.806 27 V HA 0.015 4.130 4.120 -0.009 0.000 0.239 27 V C 0.762 176.920 176.094 0.107 0.000 1.113 27 V CA 0.270 62.704 62.300 0.223 0.000 1.137 27 V CB 0.780 32.739 31.823 0.227 0.000 0.865 27 V HN -0.107 nan 8.190 nan 0.000 0.482 28 V N 1.236 121.183 119.914 0.054 0.000 2.567 28 V HA 0.494 4.609 4.120 -0.009 0.000 0.289 28 V C -0.305 175.790 176.094 0.003 0.000 1.049 28 V CA -0.379 61.929 62.300 0.014 0.000 0.969 28 V CB 1.607 33.428 31.823 -0.004 0.000 0.995 28 V HN 0.128 nan 8.190 nan 0.000 0.471 29 V N 1.717 121.627 119.914 -0.007 0.000 2.735 29 V HA 0.775 4.890 4.120 -0.009 0.000 0.310 29 V C 0.780 176.874 176.094 -0.000 0.000 1.061 29 V CA -0.108 62.187 62.300 -0.008 0.000 0.913 29 V CB 1.333 33.145 31.823 -0.020 0.000 1.005 29 V HN 1.204 nan 8.190 nan 0.000 0.428 30 G N 3.299 112.102 108.800 0.005 0.000 2.371 30 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.299 30 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.299 30 G C 0.311 175.226 174.900 0.026 0.000 1.014 30 G CA 1.042 46.150 45.100 0.014 0.000 1.097 30 G HN 1.103 nan 8.290 nan 0.000 0.512 31 Q N -2.437 117.380 119.800 0.029 0.000 2.179 31 Q HA 0.471 4.806 4.340 -0.009 0.000 0.244 31 Q C 2.128 178.158 176.000 0.049 0.000 0.808 31 Q CA 0.723 56.546 55.803 0.033 0.000 0.955 31 Q CB -0.185 28.557 28.738 0.007 0.000 1.141 31 Q HN 0.589 nan 8.270 nan 0.000 0.485 32 K N 1.202 121.635 120.400 0.055 0.000 2.113 32 K HA -0.155 4.160 4.320 -0.009 0.000 0.208 32 K C 0.804 177.450 176.600 0.076 0.000 1.047 32 K CA 1.539 57.855 56.287 0.049 0.000 0.928 32 K CB -1.181 31.349 32.500 0.049 0.000 0.716 32 K HN 0.464 nan 8.250 nan 0.000 0.446 36 N N 2.377 121.025 118.700 -0.087 0.000 2.069 36 N HA -0.193 4.542 4.740 -0.009 0.000 0.191 36 N C 1.746 177.245 175.510 -0.018 0.000 1.031 36 N CA 1.664 54.683 53.050 -0.052 0.000 0.852 36 N CB 0.155 38.626 38.487 -0.026 0.000 1.018 36 N HN 0.194 nan 8.380 nan 0.000 0.423 37 R N 0.926 121.336 120.500 -0.149 0.000 2.092 37 R HA 0.033 4.368 4.340 -0.009 0.000 0.231 37 R C 2.433 178.726 176.300 -0.013 0.000 1.119 37 R CA 0.377 56.403 56.100 -0.123 0.000 0.970 37 R CB -1.172 28.956 30.300 -0.287 0.000 0.864 37 R HN 0.381 nan 8.270 nan 0.000 0.440 38 L N 0.360 121.580 121.223 -0.005 0.000 2.083 38 L HA -0.154 4.181 4.340 -0.009 0.000 0.209 38 L C 2.455 179.421 176.870 0.160 0.000 1.083 38 L CA 1.084 55.978 54.840 0.091 0.000 0.752 38 L CB -0.441 41.643 42.059 0.042 0.000 0.899 38 L HN 0.114 nan 8.230 nan 0.000 0.433 39 L N -0.560 120.735 121.223 0.119 0.000 2.027 39 L HA -0.232 4.103 4.340 -0.009 0.000 0.206 39 L C 2.493 179.533 176.870 0.284 0.000 1.074 39 L CA 1.303 56.241 54.840 0.163 0.000 0.745 39 L CB -0.273 41.787 42.059 0.001 0.000 0.898 39 L HN 0.202 nan 8.230 nan 0.000 0.433 40 I N -0.416 120.341 120.570 0.312 0.000 2.208 40 I HA -0.274 3.890 4.170 -0.009 0.000 0.245 40 I C 2.567 178.724 176.117 0.067 0.000 1.097 40 I CA 1.526 62.945 61.300 0.199 0.000 1.363 40 I CB -0.872 37.194 38.000 0.111 0.000 1.051 40 I HN 0.322 nan 8.210 nan 0.000 0.413 41 G N 0.993 109.825 108.800 0.054 0.000 2.459 41 G HA2 -0.294 3.660 3.960 -0.009 0.000 0.217 41 G HA3 -0.294 3.660 3.960 -0.009 0.000 0.217 41 G C 1.630 176.491 174.900 -0.065 0.000 1.183 41 G CA 0.846 45.939 45.100 -0.012 0.000 0.776 41 G HN 0.295 nan 8.290 nan 0.000 0.552 42 I N 0.458 121.015 120.570 -0.022 0.000 2.394 42 I HA -0.080 4.085 4.170 -0.009 0.000 0.251 42 I C 2.435 178.508 176.117 -0.073 0.000 1.136 42 I CA 0.737 61.964 61.300 -0.121 0.000 1.425 42 I CB -0.137 37.787 38.000 -0.126 0.000 1.079 42 I HN 0.225 nan 8.210 nan 0.000 0.425 43 C N -0.221 119.081 119.300 0.003 0.000 2.468 43 C HA 0.023 4.477 4.460 -0.009 0.000 0.277 43 C C 2.443 177.381 174.990 -0.086 0.000 1.400 43 C CA 1.107 60.113 59.018 -0.020 0.000 1.770 43 C CB -1.683 26.099 27.740 0.070 0.000 1.905 43 C HN 0.673 nan 8.230 nan 0.000 0.519 44 T N -3.331 111.168 114.554 -0.092 0.000 3.054 44 T HA 0.371 4.715 4.350 -0.009 0.000 0.255 44 T C 1.477 176.100 174.700 -0.127 0.000 1.035 44 T CA 1.023 63.055 62.100 -0.113 0.000 0.941 44 T CB 0.118 68.922 68.868 -0.106 0.000 1.026 44 T HN 0.766 nan 8.240 nan 0.000 0.533 45 G N 0.688 109.395 108.800 -0.156 0.000 2.143 45 G HA2 -0.046 3.908 3.960 -0.009 0.000 0.248 45 G HA3 -0.046 3.908 3.960 -0.009 0.000 0.248 45 G C 0.389 175.071 174.900 -0.363 0.000 0.991 45 G CA -0.171 44.802 45.100 -0.211 0.000 0.689 45 G HN 1.043 nan 8.290 nan 0.000 0.522 46 G N -1.117 107.486 108.800 -0.329 0.000 2.477 46 G HA2 0.631 4.586 3.960 -0.009 0.000 0.304 46 G HA3 0.631 4.586 3.960 -0.009 0.000 0.304 46 G C -0.441 174.153 174.900 -0.510 0.000 1.175 46 G CA -0.630 44.250 45.100 -0.366 0.000 0.907 46 G HN 0.377 nan 8.290 nan 0.000 0.509 47 H N -0.627 118.427 119.070 -0.027 0.000 2.573 47 H HA 0.506 5.058 4.556 -0.007 0.000 0.351 47 H C -0.528 174.933 175.328 0.223 0.000 1.163 47 H CA -0.281 55.784 56.048 0.028 0.000 1.205 47 H CB 2.168 31.863 29.762 -0.111 0.000 1.605 47 H HN 0.204 nan 8.280 nan 0.000 0.525 48 I N 2.483 123.280 120.570 0.378 0.000 2.545 48 I HA 0.119 4.284 4.170 -0.009 0.000 0.292 48 I C -0.768 175.360 176.117 0.019 0.000 1.040 48 I CA -0.912 60.505 61.300 0.196 0.000 1.068 48 I CB 2.423 40.469 38.000 0.076 0.000 1.251 48 I HN 0.118 nan 8.210 nan 0.000 0.424 49 L N 7.517 128.573 121.223 -0.280 0.000 2.296 49 L HA 0.589 4.923 4.340 -0.009 0.000 0.286 49 L C -1.210 175.460 176.870 -0.332 0.000 1.023 49 L CA -0.110 54.366 54.840 -0.606 0.000 0.812 49 L CB 1.130 42.580 42.059 -1.014 0.000 1.223 49 L HN 0.432 nan 8.230 nan 0.000 0.421 50 L N 4.412 125.477 121.223 -0.263 0.000 2.317 50 L HA 0.531 4.866 4.340 -0.009 0.000 0.281 50 L C -0.152 176.595 176.870 -0.205 0.000 1.024 50 L CA -0.517 54.211 54.840 -0.186 0.000 0.810 50 L CB 1.727 43.704 42.059 -0.137 0.000 1.240 50 L HN 0.622 nan 8.230 nan 0.000 0.427 51 E N 2.529 122.608 120.200 -0.202 0.000 2.081 51 E HA 0.565 4.910 4.350 -0.009 0.000 0.276 51 E C -0.283 176.115 176.600 -0.338 0.000 0.950 51 E CA -0.236 56.035 56.400 -0.216 0.000 0.776 51 E CB 1.118 30.750 29.700 -0.113 0.000 1.094 51 E HN 0.785 nan 8.360 nan 0.000 0.402 52 G N 1.550 110.201 108.800 -0.248 0.000 2.525 52 G HA2 -0.139 3.815 3.960 -0.009 0.000 0.685 52 G HA3 -0.139 3.815 3.960 -0.009 0.000 0.685 52 G C -1.058 173.743 174.900 -0.165 0.000 1.285 52 G CA -0.683 44.276 45.100 -0.235 0.000 0.849 52 G HN 0.424 nan 8.290 nan 0.000 0.653 53 V N 3.313 123.154 119.914 -0.122 0.000 2.461 53 V HA 0.502 4.617 4.120 -0.009 0.000 0.275 53 V C -1.206 174.844 176.094 -0.075 0.000 1.047 53 V CA -0.869 61.384 62.300 -0.079 0.000 0.955 53 V CB 1.302 33.098 31.823 -0.045 0.000 0.988 53 V HN 0.735 nan 8.190 nan 0.000 0.471 54 P HA 0.244 nan 4.420 nan 0.000 0.276 54 P C 0.233 177.521 177.300 -0.019 0.000 1.243 54 P CA 0.166 63.239 63.100 -0.045 0.000 0.768 54 P CB 0.982 32.663 31.700 -0.031 0.000 0.856 55 G N 2.765 111.555 108.800 -0.015 0.000 2.616 55 G HA2 0.101 4.056 3.960 -0.009 0.000 0.268 55 G HA3 0.101 4.056 3.960 -0.009 0.000 0.268 55 G C 0.998 175.901 174.900 0.005 0.000 1.213 55 G CA -0.746 44.359 45.100 0.008 0.000 0.926 55 G HN 0.573 nan 8.290 nan 0.000 0.523 56 L N 0.642 121.870 121.223 0.009 0.000 2.030 56 L HA -0.288 4.047 4.340 -0.009 0.000 0.222 56 L C 2.781 179.647 176.870 -0.007 0.000 1.082 56 L CA 3.206 58.046 54.840 -0.000 0.000 0.785 56 L CB -1.214 40.846 42.059 0.002 0.000 0.895 56 L HN 0.601 nan 8.230 nan 0.000 0.439 57 A N -0.510 122.308 122.820 -0.002 0.000 1.933 57 A HA -0.212 4.103 4.320 -0.009 0.000 0.218 57 A C 2.243 179.815 177.584 -0.020 0.000 1.175 57 A CA 1.732 53.764 52.037 -0.007 0.000 0.628 57 A CB -0.344 18.656 19.000 -0.000 0.000 0.814 57 A HN 0.577 nan 8.150 nan 0.000 0.444 58 K N -0.623 119.764 120.400 -0.021 0.000 2.076 58 K HA -0.083 4.232 4.320 -0.009 0.000 0.204 58 K C 2.267 178.829 176.600 -0.063 0.000 1.051 58 K CA 1.679 57.944 56.287 -0.037 0.000 0.949 58 K CB -0.517 31.965 32.500 -0.030 0.000 0.726 58 K HN 0.703 nan 8.250 nan 0.000 0.443 59 T N 0.462 114.988 114.554 -0.047 0.000 2.867 59 T HA -0.104 4.240 4.350 -0.009 0.000 0.268 59 T C 1.956 176.571 174.700 -0.141 0.000 1.057 59 T CA 0.650 62.713 62.100 -0.062 0.000 1.136 59 T CB -0.238 68.635 68.868 0.008 0.000 0.874 59 T HN 0.003 nan 8.240 nan 0.000 0.466 60 L N 2.416 123.583 121.223 -0.094 0.000 2.141 60 L HA 0.048 4.383 4.340 -0.009 0.000 0.209 60 L C 2.764 179.562 176.870 -0.119 0.000 1.094 60 L CA 1.837 56.623 54.840 -0.090 0.000 0.763 60 L CB -0.807 41.248 42.059 -0.006 0.000 0.908 60 L HN 0.549 nan 8.230 nan 0.000 0.437 61 S N -2.021 113.609 115.700 -0.117 0.000 2.383 61 S HA -0.141 4.324 4.470 -0.009 0.000 0.227 61 S C 1.901 176.354 174.600 -0.246 0.000 1.026 61 S CA 1.331 59.451 58.200 -0.133 0.000 0.981 61 S CB -1.039 62.105 63.200 -0.094 0.000 0.818 61 S HN 0.221 nan 8.310 nan 0.000 0.472 62 V N 2.903 122.617 119.914 -0.333 0.000 2.307 62 V HA -0.114 4.001 4.120 -0.009 0.000 0.245 62 V C 2.869 178.478 176.094 -0.808 0.000 1.045 62 V CA 2.043 64.009 62.300 -0.556 0.000 1.024 62 V CB -1.170 30.372 31.823 -0.468 0.000 0.651 62 V HN 0.521 nan 8.190 nan 0.000 0.449 63 N N 0.258 118.452 118.700 -0.843 0.000 2.188 63 N HA -0.139 4.596 4.740 -0.009 0.000 0.184 63 N C 1.839 177.129 175.510 -0.365 0.000 1.018 63 N CA 2.000 54.571 53.050 -0.799 0.000 0.858 63 N CB -0.286 37.858 38.487 -0.572 0.000 0.989 63 N HN 0.481 nan 8.380 nan 0.000 0.426 64 T N 0.917 115.323 114.554 -0.247 0.000 2.777 64 T HA -0.089 4.255 4.350 -0.009 0.000 0.266 64 T C 1.845 176.469 174.700 -0.128 0.000 1.040 64 T CA 0.680 62.710 62.100 -0.116 0.000 1.141 64 T CB -0.287 68.553 68.868 -0.045 0.000 0.868 64 T HN 0.121 nan 8.240 nan 0.000 0.444 65 L N 1.570 122.669 121.223 -0.207 0.000 2.046 65 L HA 0.053 4.388 4.340 -0.009 0.000 0.208 65 L C 2.636 179.436 176.870 -0.117 0.000 1.077 65 L CA 1.862 56.598 54.840 -0.174 0.000 0.747 65 L CB -1.080 40.823 42.059 -0.261 0.000 0.896 65 L HN 0.229 nan 8.230 nan 0.000 0.432 66 A N -0.628 122.056 122.820 -0.227 0.000 1.883 66 A HA -0.263 4.051 4.320 -0.009 0.000 0.217 66 A C 2.335 179.970 177.584 0.085 0.000 1.186 66 A CA 2.131 54.180 52.037 0.020 0.000 0.624 66 A CB -0.542 18.473 19.000 0.026 0.000 0.822 66 A HN 0.518 nan 8.150 nan 0.000 0.444 67 K N -0.181 120.230 120.400 0.018 0.000 2.057 67 K HA -0.074 4.240 4.320 -0.009 0.000 0.207 67 K C 1.447 178.076 176.600 0.049 0.000 1.049 67 K CA 1.294 57.609 56.287 0.046 0.000 0.931 67 K CB -0.643 31.873 32.500 0.027 0.000 0.714 67 K HN 0.736 nan 8.250 nan 0.000 0.440 71 L N 0.524 121.853 121.223 0.175 0.000 2.334 71 L HA 0.553 4.888 4.340 -0.009 0.000 0.276 71 L C 0.184 177.211 176.870 0.261 0.000 1.014 71 L CA -1.103 53.866 54.840 0.214 0.000 0.815 71 L CB 1.635 43.870 42.059 0.293 0.000 1.268 71 L HN -0.011 nan 8.230 nan 0.000 0.428 72 D N 1.273 121.813 120.400 0.234 0.000 2.341 72 D HA 0.277 4.911 4.640 -0.009 0.000 0.245 72 D C -1.267 175.267 176.300 0.391 0.000 1.106 72 D CA 0.306 54.459 54.000 0.255 0.000 0.905 72 D CB 0.885 41.768 40.800 0.138 0.000 1.202 72 D HN 0.227 nan 8.370 nan 0.000 0.426 73 F N 3.192 123.311 119.950 0.282 0.000 2.547 73 F HA 0.419 4.941 4.527 -0.007 0.000 0.316 73 F C -1.510 174.562 175.800 0.453 0.000 1.121 73 F CA -0.648 57.538 58.000 0.309 0.000 0.911 73 F CB 1.304 40.418 39.000 0.191 0.000 1.179 73 F HN 0.319 nan 8.300 nan 0.000 0.443 74 H N 4.332 123.026 119.070 -0.627 0.000 2.667 74 H HA 0.452 5.003 4.556 -0.009 0.000 0.353 74 H C -0.897 173.992 175.328 -0.731 0.000 1.072 74 H CA -0.774 54.965 56.048 -0.515 0.000 1.214 74 H CB 1.720 31.394 29.762 -0.146 0.000 1.600 74 H HN 0.648 nan 8.280 nan 0.000 0.527 75 R N 3.594 123.807 120.500 -0.479 0.000 2.294 75 R HA 0.470 4.805 4.340 -0.009 0.000 0.319 75 R C -0.869 175.403 176.300 -0.048 0.000 0.984 75 R CA -0.542 55.416 56.100 -0.237 0.000 0.861 75 R CB 0.446 30.682 30.300 -0.107 0.000 1.104 75 R HN 0.596 nan 8.270 nan 0.000 0.451 76 I N 4.024 124.634 120.570 0.066 0.000 2.355 76 I HA 0.141 4.306 4.170 -0.009 0.000 0.288 76 I C -0.322 175.927 176.117 0.220 0.000 0.999 76 I CA -0.890 60.488 61.300 0.130 0.000 1.163 76 I CB 1.856 39.985 38.000 0.215 0.000 1.316 76 I HN 0.448 nan 8.210 nan 0.000 0.454 77 Q N 6.119 125.993 119.800 0.123 0.000 2.307 77 Q HA 0.310 4.645 4.340 -0.009 0.000 0.259 77 Q C -1.359 174.736 176.000 0.159 0.000 0.998 77 Q CA 0.031 55.925 55.803 0.152 0.000 0.923 77 Q CB 0.438 29.219 28.738 0.071 0.000 1.196 77 Q HN 0.332 nan 8.270 nan 0.000 0.416 78 F N 2.761 122.721 119.950 0.017 0.000 2.427 78 F HA 0.402 4.925 4.527 -0.007 0.000 0.352 78 F C 0.718 176.530 175.800 0.020 0.000 1.100 78 F CA 0.076 58.090 58.000 0.022 0.000 1.191 78 F CB 1.120 40.138 39.000 0.029 0.000 1.128 78 F HN 0.575 nan 8.300 nan 0.000 0.533 79 T N 1.050 115.645 114.554 0.069 0.000 2.896 79 T HA 0.408 4.753 4.350 -0.009 0.000 0.297 79 T C -2.435 172.286 174.700 0.035 0.000 1.108 79 T CA -2.115 60.015 62.100 0.050 0.000 1.004 79 T CB 2.188 71.064 68.868 0.013 0.000 1.159 79 T HN 0.121 nan 8.240 nan 0.000 0.499 80 P HA -0.026 nan 4.420 nan 0.000 0.222 80 P C 0.867 178.171 177.300 0.006 0.000 1.147 80 P CA 1.033 64.152 63.100 0.031 0.000 0.790 80 P CB -0.047 31.672 31.700 0.031 0.000 0.780 81 D N -1.607 118.790 120.400 -0.006 0.000 2.328 81 D HA 0.011 4.646 4.640 -0.009 0.000 0.221 81 D C 0.515 176.791 176.300 -0.039 0.000 1.072 81 D CA -0.269 53.720 54.000 -0.019 0.000 0.850 81 D CB -0.585 40.206 40.800 -0.016 0.000 0.922 81 D HN 0.083 nan 8.370 nan 0.000 0.516 82 L N 1.079 122.266 121.223 -0.059 0.000 2.416 82 L HA 0.260 4.595 4.340 -0.009 0.000 0.272 82 L C -0.369 176.449 176.870 -0.087 0.000 1.161 82 L CA -0.176 54.598 54.840 -0.109 0.000 0.845 82 L CB 0.619 42.547 42.059 -0.217 0.000 1.119 82 L HN -0.035 nan 8.230 nan 0.000 0.464 83 L N 6.587 127.761 121.223 -0.082 0.000 2.334 83 L HA 0.424 4.758 4.340 -0.009 0.000 0.272 83 L C -1.478 175.357 176.870 -0.058 0.000 1.020 83 L CA -1.745 53.062 54.840 -0.054 0.000 0.812 83 L CB 1.245 43.281 42.059 -0.038 0.000 1.264 83 L HN 0.475 nan 8.230 nan 0.000 0.439 84 P HA -0.177 nan 4.420 nan 0.000 0.216 84 P C 1.514 178.808 177.300 -0.011 0.000 1.150 84 P CA 1.308 64.398 63.100 -0.017 0.000 0.837 84 P CB 0.185 31.885 31.700 -0.001 0.000 0.786 85 S N -1.342 114.353 115.700 -0.009 0.000 2.423 85 S HA -0.157 4.308 4.470 -0.009 0.000 0.231 85 S C 1.666 176.264 174.600 -0.002 0.000 1.014 85 S CA 1.183 59.385 58.200 0.003 0.000 0.965 85 S CB -1.184 62.018 63.200 0.004 0.000 0.785 85 S HN 0.086 nan 8.310 nan 0.000 0.495 86 D N 1.601 121.985 120.400 -0.028 0.000 2.144 86 D HA -0.022 4.613 4.640 -0.009 0.000 0.199 86 D C 1.777 178.058 176.300 -0.033 0.000 0.984 86 D CA 0.767 54.744 54.000 -0.039 0.000 0.834 86 D CB -0.307 40.448 40.800 -0.076 0.000 0.955 86 D HN 0.304 nan 8.370 nan 0.000 0.465 87 L N 0.364 121.560 121.223 -0.045 0.000 2.017 87 L HA -0.139 4.196 4.340 -0.009 0.000 0.208 87 L C 2.299 179.205 176.870 0.059 0.000 1.073 87 L CA 1.112 55.947 54.840 -0.009 0.000 0.745 87 L CB -0.546 41.513 42.059 0.000 0.000 0.894 87 L HN -0.005 nan 8.230 nan 0.000 0.432 88 I N -1.468 119.141 120.570 0.065 0.000 2.406 88 I HA 0.054 4.218 4.170 -0.009 0.000 0.249 88 I C 1.241 177.462 176.117 0.173 0.000 1.122 88 I CA 0.584 61.963 61.300 0.132 0.000 1.431 88 I CB -0.670 37.390 38.000 0.099 0.000 1.087 88 I HN 0.190 nan 8.210 nan 0.000 0.424 89 G N -1.589 107.260 108.800 0.082 0.000 2.642 89 G HA2 0.665 4.620 3.960 -0.009 0.000 0.293 89 G HA3 0.665 4.620 3.960 -0.009 0.000 0.293 89 G C -0.990 173.922 174.900 0.019 0.000 1.341 89 G CA -0.238 44.881 45.100 0.032 0.000 0.916 89 G HN -0.052 nan 8.290 nan 0.000 0.474 93 Y N 3.113 123.300 120.300 -0.188 0.000 2.478 93 Y HA 0.498 5.042 4.550 -0.010 0.000 0.329 93 Y C -0.253 175.483 175.900 -0.273 0.000 0.967 93 Y CA -0.556 57.261 58.100 -0.471 0.000 1.255 93 Y CB 0.663 38.729 38.460 -0.657 0.000 1.103 93 Y HN 0.680 nan 8.280 nan 0.000 0.497 94 N N 5.340 123.681 118.700 -0.600 0.000 2.405 94 N HA 0.007 4.742 4.740 -0.009 0.000 0.260 94 N C 0.516 175.632 175.510 -0.656 0.000 1.152 94 N CA 0.486 53.266 53.050 -0.450 0.000 0.948 94 N CB 1.026 39.333 38.487 -0.301 0.000 1.111 94 N HN 0.899 nan 8.380 nan 0.000 0.485 95 Q N 1.999 121.568 119.800 -0.384 0.000 2.167 95 Q HA -0.168 4.167 4.340 -0.009 0.000 0.202 95 Q C 1.882 177.770 176.000 -0.187 0.000 0.970 95 Q CA 1.770 57.424 55.803 -0.248 0.000 0.855 95 Q CB -0.252 28.461 28.738 -0.041 0.000 0.911 95 Q HN 0.862 nan 8.270 nan 0.000 0.438 96 H N 1.767 120.739 119.070 -0.163 0.000 2.326 96 H HA 0.034 4.585 4.556 -0.009 0.000 0.301 96 H C 1.857 177.109 175.328 -0.127 0.000 1.081 96 H CA 1.586 57.566 56.048 -0.113 0.000 1.334 96 H CB -0.294 29.415 29.762 -0.090 0.000 1.385 96 H HN 0.139 nan 8.280 nan 0.000 0.504 97 K N -0.960 119.335 120.400 -0.175 0.000 2.167 97 K HA 0.171 4.486 4.320 -0.009 0.000 0.203 97 K C 1.579 178.066 176.600 -0.187 0.000 1.052 97 K CA 0.521 56.712 56.287 -0.160 0.000 0.956 97 K CB 0.412 32.818 32.500 -0.157 0.000 0.735 97 K HN 0.677 nan 8.250 nan 0.000 0.451 98 G N 0.759 109.365 108.800 -0.323 0.000 2.198 98 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.257 98 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.257 98 G C -0.240 174.509 174.900 -0.252 0.000 1.042 98 G CA 0.502 45.424 45.100 -0.296 0.000 0.791 98 G HN 0.625 nan 8.290 nan 0.000 0.502 99 N N -1.356 117.086 118.700 -0.430 0.000 2.853 99 N HA 0.821 5.556 4.740 -0.009 0.000 0.258 99 N C -0.706 174.621 175.510 -0.305 0.000 1.444 99 N CA -0.649 52.304 53.050 -0.161 0.000 0.837 99 N CB 0.885 nan 38.487 nan 0.000 1.489 99 N HN 0.447 nan 8.380 nan 0.000 0.529 100 F N 1.332 121.301 119.950 0.031 0.000 2.405 100 F HA 0.451 4.975 4.527 -0.005 0.000 0.355 100 F C 0.781 176.581 175.800 -0.000 0.000 1.121 100 F CA -0.147 57.887 58.000 0.055 0.000 1.112 100 F CB 1.373 40.435 39.000 0.103 0.000 1.126 100 F HN 0.732 nan 8.300 nan 0.000 0.481 101 E N 1.390 121.651 120.200 0.102 0.000 2.367 101 E HA 0.631 4.976 4.350 -0.009 0.000 0.273 101 E C -1.824 174.794 176.600 0.030 0.000 0.903 101 E CA -1.115 55.311 56.400 0.044 0.000 0.764 101 E CB 2.280 31.968 29.700 -0.020 0.000 1.252 101 E HN 0.227 nan 8.360 nan 0.000 0.446 102 V N 2.788 122.709 119.914 0.011 0.000 2.385 102 V HA 0.240 4.355 4.120 -0.009 0.000 0.269 102 V C 0.160 176.206 176.094 -0.081 0.000 1.043 102 V CA -0.670 61.621 62.300 -0.015 0.000 0.906 102 V CB 0.625 32.445 31.823 -0.005 0.000 0.995 102 V HN 0.540 nan 8.190 nan 0.000 0.467 103 K N 3.117 123.456 120.400 -0.101 0.000 2.109 103 K HA 0.467 4.781 4.320 -0.009 0.000 0.243 103 K C 0.041 176.488 176.600 -0.254 0.000 1.006 103 K CA -0.928 55.248 56.287 -0.185 0.000 0.917 103 K CB 1.040 33.456 32.500 -0.140 0.000 1.081 103 K HN 0.481 nan 8.250 nan 0.000 0.468 104 K N 0.839 120.975 120.400 -0.440 0.000 2.491 104 K HA 0.009 4.323 4.320 -0.009 0.000 0.279 104 K C 0.757 177.242 176.600 -0.193 0.000 1.026 104 K CA 0.162 56.060 56.287 -0.649 0.000 1.070 104 K CB 0.086 31.902 32.500 -1.139 0.000 0.887 104 K HN 0.691 nan 8.250 nan 0.000 0.481 105 G N 3.317 112.150 108.800 0.055 0.000 2.588 105 G HA2 0.083 4.038 3.960 -0.009 0.000 0.278 105 G HA3 0.083 4.038 3.960 -0.009 0.000 0.278 105 G C -1.379 173.679 174.900 0.262 0.000 1.307 105 G CA -1.037 44.157 45.100 0.157 0.000 1.016 105 G HN 0.394 nan 8.290 nan 0.000 0.503 106 P HA -0.117 nan 4.420 nan 0.000 0.221 106 P C 1.972 179.421 177.300 0.249 0.000 1.145 106 P CA 1.605 64.877 63.100 0.286 0.000 0.795 106 P CB -0.202 31.602 31.700 0.173 0.000 0.775 107 V N -4.873 115.144 119.914 0.171 0.000 2.913 107 V HA -0.024 4.091 4.120 -0.009 0.000 0.260 107 V C 1.067 177.127 176.094 -0.056 0.000 1.098 107 V CA 0.747 63.094 62.300 0.078 0.000 1.121 107 V CB -2.023 29.782 31.823 -0.030 0.000 0.714 107 V HN -0.204 nan 8.190 nan 0.000 0.487 108 F N 1.937 121.859 119.950 -0.047 0.000 2.619 108 F HA 0.638 5.158 4.527 -0.011 0.000 0.350 108 F C 0.707 176.393 175.800 -0.189 0.000 1.259 108 F CA 0.534 58.466 58.000 -0.112 0.000 1.204 108 F CB -0.068 38.866 39.000 -0.110 0.000 1.556 108 F HN 0.180 nan 8.300 nan 0.000 0.650 109 S N 1.257 116.942 115.700 -0.025 0.000 2.688 109 S HA 0.395 4.859 4.470 -0.009 0.000 0.275 109 S C 0.463 175.126 174.600 0.106 0.000 1.175 109 S CA -0.677 57.446 58.200 -0.128 0.000 0.818 109 S CB 1.035 64.000 63.200 -0.390 0.000 1.157 109 S HN 0.458 nan 8.310 nan 0.000 0.482 110 N N -0.498 118.263 118.700 0.102 0.000 2.420 110 N HA 0.310 5.045 4.740 -0.009 0.000 0.185 110 N C -0.662 174.828 175.510 -0.033 0.000 1.033 110 N CA 0.518 53.612 53.050 0.074 0.000 0.879 110 N CB 0.125 38.638 38.487 0.044 0.000 1.071 110 N HN 0.354 nan 8.380 nan 0.000 0.437 111 F N 1.208 121.247 119.950 0.150 0.000 2.427 111 F HA 0.436 4.958 4.527 -0.010 0.000 0.346 111 F C -0.381 175.489 175.800 0.117 0.000 1.120 111 F CA -0.703 57.401 58.000 0.174 0.000 1.033 111 F CB 1.156 40.377 39.000 0.369 0.000 1.126 111 F HN -0.116 nan 8.300 nan 0.000 0.462 112 I N 5.590 126.286 120.570 0.210 0.000 2.410 112 I HA 0.201 4.366 4.170 -0.009 0.000 0.286 112 I C -0.891 175.301 176.117 0.126 0.000 1.009 112 I CA -0.811 60.548 61.300 0.098 0.000 1.111 112 I CB 1.565 39.606 38.000 0.068 0.000 1.262 112 I HN 0.317 nan 8.210 nan 0.000 0.443 113 L N 7.402 128.673 121.223 0.079 0.000 2.282 113 L HA 0.518 4.853 4.340 -0.009 0.000 0.287 113 L C 0.444 177.363 176.870 0.082 0.000 1.075 113 L CA -0.222 54.695 54.840 0.128 0.000 0.839 113 L CB 0.683 42.876 42.059 0.223 0.000 1.219 113 L HN 0.642 nan 8.230 nan 0.000 0.434 114 A N 4.173 127.019 122.820 0.043 0.000 2.666 114 A HA 0.289 4.604 4.320 -0.009 0.000 0.312 114 A C -0.164 177.334 177.584 -0.144 0.000 1.471 114 A CA -0.519 51.497 52.037 -0.035 0.000 1.134 114 A CB -0.515 18.343 19.000 -0.236 0.000 1.129 114 A HN 0.680 nan 8.150 nan 0.000 0.539 115 D N 2.297 122.714 120.400 0.029 0.000 2.277 115 D HA 0.212 4.846 4.640 -0.009 0.000 0.249 115 D C -0.001 176.305 176.300 0.009 0.000 1.134 115 D CA 0.466 54.474 54.000 0.014 0.000 0.863 115 D CB 0.475 41.316 40.800 0.068 0.000 1.143 115 D HN 0.690 nan 8.370 nan 0.000 0.458 116 E N 1.071 121.239 120.200 -0.053 0.000 2.230 116 E HA -0.193 4.152 4.350 -0.009 0.000 0.206 116 E C 1.382 177.960 176.600 -0.036 0.000 1.309 116 E CA 0.218 56.600 56.400 -0.030 0.000 0.697 116 E CB -1.440 28.280 29.700 0.033 0.000 1.146 116 E HN 0.412 nan 8.360 nan 0.000 0.363 117 V N -0.694 119.077 119.914 -0.237 0.000 2.568 117 V HA -0.344 3.771 4.120 -0.009 0.000 0.253 117 V C 2.045 178.136 176.094 -0.006 0.000 1.072 117 V CA 2.056 64.152 62.300 -0.340 0.000 1.084 117 V CB -0.441 31.081 31.823 -0.501 0.000 0.676 117 V HN 0.592 nan 8.190 nan 0.000 0.469 118 N N 1.455 120.153 118.700 -0.003 0.000 2.573 118 N HA -0.187 4.547 4.740 -0.009 0.000 0.187 118 N C 1.731 177.307 175.510 0.111 0.000 1.107 118 N CA 1.342 54.429 53.050 0.062 0.000 0.918 118 N CB -0.657 37.833 38.487 0.005 0.000 0.966 118 N HN 0.588 nan 8.380 nan 0.000 0.448 119 R N -0.338 120.236 120.500 0.123 0.000 2.275 119 R HA 0.215 4.549 4.340 -0.009 0.000 0.199 119 R C 0.088 176.480 176.300 0.152 0.000 0.989 119 R CA 0.093 56.270 56.100 0.129 0.000 1.016 119 R CB 0.293 30.665 30.300 0.119 0.000 0.918 119 R HN 0.094 nan 8.270 nan 0.000 0.473 120 S N 0.940 116.766 115.700 0.210 0.000 2.638 120 S HA 0.399 4.864 4.470 -0.009 0.000 0.298 120 S C -2.474 172.206 174.600 0.134 0.000 1.111 120 S CA -1.496 56.812 58.200 0.180 0.000 1.027 120 S CB 1.956 65.325 63.200 0.280 0.000 1.064 120 S HN -0.121 nan 8.310 nan 0.000 0.525 121 P HA 0.177 nan 4.420 nan 0.000 0.270 121 P C 0.213 177.475 177.300 -0.064 0.000 1.223 121 P CA -0.163 62.914 63.100 -0.039 0.000 0.785 121 P CB 0.318 31.985 31.700 -0.054 0.000 0.923 122 A N 2.473 125.133 122.820 -0.266 0.000 1.986 122 A HA -0.257 4.058 4.320 -0.009 0.000 0.220 122 A C 1.901 179.449 177.584 -0.060 0.000 1.171 122 A CA 1.703 53.605 52.037 -0.225 0.000 0.640 122 A CB -1.106 17.586 19.000 -0.513 0.000 0.811 122 A HN 0.531 nan 8.150 nan 0.000 0.451 123 K N -0.618 119.745 120.400 -0.062 0.000 2.097 123 K HA -0.077 4.237 4.320 -0.009 0.000 0.206 123 K C 1.834 178.447 176.600 0.022 0.000 1.049 123 K CA 1.427 57.704 56.287 -0.017 0.000 0.933 123 K CB -0.289 32.196 32.500 -0.025 0.000 0.717 123 K HN 0.367 nan 8.250 nan 0.000 0.442 124 V N 1.512 121.451 119.914 0.041 0.000 2.379 124 V HA -0.227 3.888 4.120 -0.009 0.000 0.245 124 V C 2.158 178.361 176.094 0.182 0.000 1.044 124 V CA 1.551 63.902 62.300 0.085 0.000 1.036 124 V CB -0.440 31.421 31.823 0.063 0.000 0.664 124 V HN 0.334 nan 8.190 nan 0.000 0.453 125 Q N -0.016 119.898 119.800 0.190 0.000 2.084 125 Q HA -0.182 4.153 4.340 -0.009 0.000 0.202 125 Q C 2.520 178.602 176.000 0.136 0.000 0.978 125 Q CA 1.971 57.893 55.803 0.199 0.000 0.844 125 Q CB -0.315 28.534 28.738 0.185 0.000 0.898 125 Q HN 0.573 nan 8.270 nan 0.000 0.426 126 S N 0.793 116.548 115.700 0.093 0.000 2.370 126 S HA -0.209 4.256 4.470 -0.009 0.000 0.226 126 S C 2.057 176.687 174.600 0.050 0.000 1.033 126 S CA 1.065 59.301 58.200 0.059 0.000 1.011 126 S CB -0.330 62.892 63.200 0.036 0.000 0.852 126 S HN 0.516 nan 8.310 nan 0.000 0.457 127 A N 1.287 124.144 122.820 0.061 0.000 1.877 127 A HA -0.066 4.249 4.320 -0.009 0.000 0.216 127 A C 2.130 179.752 177.584 0.062 0.000 1.186 127 A CA 1.464 53.532 52.037 0.051 0.000 0.620 127 A CB -0.749 18.281 19.000 0.049 0.000 0.822 127 A HN 0.420 nan 8.150 nan 0.000 0.443 128 L N -0.760 120.533 121.223 0.117 0.000 2.017 128 L HA -0.128 4.207 4.340 -0.009 0.000 0.208 128 L C 2.140 179.025 176.870 0.025 0.000 1.073 128 L CA 1.740 56.653 54.840 0.122 0.000 0.745 128 L CB -0.552 41.632 42.059 0.208 0.000 0.894 128 L HN 0.268 nan 8.230 nan 0.000 0.432 129 L N -0.165 121.061 121.223 0.005 0.000 2.131 129 L HA -0.162 4.173 4.340 -0.009 0.000 0.210 129 L C 2.812 179.645 176.870 -0.061 0.000 1.092 129 L CA 1.767 56.564 54.840 -0.072 0.000 0.759 129 L CB -1.436 40.599 42.059 -0.040 0.000 0.903 129 L HN 0.404 nan 8.230 nan 0.000 0.435 130 E N -1.126 119.060 120.200 -0.023 0.000 2.077 130 E HA -0.135 4.210 4.350 -0.009 0.000 0.193 130 E C 1.441 178.018 176.600 -0.039 0.000 0.989 130 E CA 0.800 57.186 56.400 -0.024 0.000 0.800 130 E CB -0.477 29.217 29.700 -0.010 0.000 0.746 130 E HN 0.617 nan 8.360 nan 0.000 0.452 134 E N 0.735 120.922 120.200 -0.022 0.000 2.385 134 E HA 0.047 4.391 4.350 -0.009 0.000 0.194 134 E C -0.205 176.366 176.600 -0.048 0.000 1.013 134 E CA 0.939 57.321 56.400 -0.030 0.000 0.866 134 E CB 0.508 30.188 29.700 -0.034 0.000 0.832 134 E HN 0.275 nan 8.360 nan 0.000 0.500 135 K N 0.389 120.745 120.400 -0.073 0.000 3.020 135 K HA -0.227 4.088 4.320 -0.009 0.000 0.266 135 K C 0.247 176.739 176.600 -0.179 0.000 1.067 135 K CA 1.476 57.677 56.287 -0.143 0.000 0.780 135 K CB -2.812 29.652 32.500 -0.061 0.000 1.220 135 K HN 0.741 nan 8.250 nan 0.000 0.483 136 Q N -2.864 116.840 119.800 -0.159 0.000 2.647 136 Q HA 0.690 5.025 4.340 -0.009 0.000 0.283 136 Q C -0.990 174.968 176.000 -0.069 0.000 0.943 136 Q CA -0.733 55.011 55.803 -0.098 0.000 0.813 136 Q CB 2.125 30.844 28.738 -0.031 0.000 1.477 136 Q HN 0.526 nan 8.270 nan 0.000 0.393 137 V N -2.456 117.470 119.914 0.020 0.000 3.147 137 V HA 0.770 4.885 4.120 -0.009 0.000 0.306 137 V C -0.814 175.383 176.094 0.172 0.000 1.209 137 V CA -0.672 61.668 62.300 0.066 0.000 1.023 137 V CB 2.007 33.852 31.823 0.037 0.000 1.059 137 V HN 0.861 nan 8.190 nan 0.000 0.435 138 T N 2.561 117.195 114.554 0.134 0.000 2.770 138 T HA 0.651 4.996 4.350 -0.009 0.000 0.297 138 T C 0.229 175.034 174.700 0.174 0.000 0.997 138 T CA 0.455 62.644 62.100 0.150 0.000 0.949 138 T CB 0.915 69.826 68.868 0.072 0.000 0.941 138 T HN 1.457 nan 8.240 nan 0.000 0.457 139 I N 2.659 123.390 120.570 0.268 0.000 2.243 139 I HA 0.676 4.841 4.170 -0.009 0.000 0.297 139 I C 1.417 177.624 176.117 0.151 0.000 1.161 139 I CA 0.035 61.446 61.300 0.185 0.000 1.298 139 I CB -1.565 nan 38.000 nan 0.000 1.475 139 I HN 1.029 nan 8.210 nan 0.000 0.561 140 G N 3.500 112.356 108.800 0.094 0.000 4.610 140 G HA2 -0.455 3.499 3.960 -0.009 0.000 0.323 140 G HA3 -0.455 3.499 3.960 -0.009 0.000 0.323 140 G C 1.056 175.989 174.900 0.055 0.000 1.377 140 G CA 1.366 46.505 45.100 0.064 0.000 1.023 140 G HN 0.998 nan 8.290 nan 0.000 0.755 141 D N 0.762 121.196 120.400 0.058 0.000 2.394 141 D HA 0.191 4.826 4.640 -0.009 0.000 0.237 141 D C 1.889 178.194 176.300 0.008 0.000 1.028 141 D CA 2.041 56.058 54.000 0.029 0.000 0.937 141 D CB -0.478 40.335 40.800 0.021 0.000 1.072 141 D HN 0.903 nan 8.370 nan 0.000 0.457 142 T N -1.167 113.384 114.554 -0.005 0.000 2.909 142 T HA 0.521 4.866 4.350 -0.009 0.000 0.289 142 T C 0.068 174.655 174.700 -0.188 0.000 1.005 142 T CA -0.686 61.330 62.100 -0.140 0.000 1.084 142 T CB 1.348 70.055 68.868 -0.267 0.000 0.975 142 T HN -0.038 nan 8.240 nan 0.000 0.509 143 T N 3.117 117.532 114.554 -0.231 0.000 2.845 143 T HA 0.431 4.775 4.350 -0.009 0.000 0.288 143 T C -1.061 173.466 174.700 -0.287 0.000 0.980 143 T CA -0.161 61.865 62.100 -0.125 0.000 1.071 143 T CB 0.013 68.845 68.868 -0.059 0.000 0.941 143 T HN 0.591 nan 8.240 nan 0.000 0.487 144 Y N 3.303 123.650 120.300 0.079 0.000 2.376 144 Y HA 0.410 4.955 4.550 -0.009 0.000 0.340 144 Y C -2.141 173.842 175.900 0.138 0.000 0.965 144 Y CA -2.824 55.346 58.100 0.117 0.000 1.078 144 Y CB 1.596 40.150 38.460 0.157 0.000 1.193 144 Y HN 0.431 nan 8.280 nan 0.000 0.452 145 P HA 0.094 nan 4.420 nan 0.000 0.278 145 P C -0.538 176.816 177.300 0.091 0.000 1.238 145 P CA -0.244 62.909 63.100 0.087 0.000 0.794 145 P CB 1.189 32.914 31.700 0.041 0.000 0.955 146 L N 1.842 122.958 121.223 -0.179 0.000 2.476 146 L HA 0.202 4.536 4.340 -0.009 0.000 0.255 146 L C 1.177 177.935 176.870 -0.187 0.000 1.218 146 L CA 0.386 54.971 54.840 -0.426 0.000 0.819 146 L CB -0.405 41.085 42.059 -0.948 0.000 1.119 146 L HN 0.449 nan 8.230 nan 0.000 0.485 147 D N 0.623 120.938 120.400 -0.143 0.000 2.361 147 D HA 0.062 4.697 4.640 -0.009 0.000 0.239 147 D C -0.336 175.965 176.300 0.002 0.000 1.200 147 D CA 0.105 54.101 54.000 -0.005 0.000 0.915 147 D CB 0.531 41.362 40.800 0.052 0.000 1.170 147 D HN 0.427 nan 8.370 nan 0.000 0.444 148 N N 0.868 119.583 118.700 0.025 0.000 2.399 148 N HA 0.400 5.135 4.740 -0.009 0.000 0.284 148 N C -2.793 172.726 175.510 0.016 0.000 1.025 148 N CA -1.690 51.374 53.050 0.024 0.000 0.885 148 N CB 2.061 40.553 38.487 0.008 0.000 1.339 148 N HN 0.076 nan 8.380 nan 0.000 0.487 149 P HA 0.274 nan 4.420 nan 0.000 0.276 149 P C -1.284 176.046 177.300 0.049 0.000 1.252 149 P CA -0.312 62.779 63.100 -0.016 0.000 0.802 149 P CB 0.767 32.409 31.700 -0.095 0.000 1.035 150 F N 1.980 121.847 119.950 -0.139 0.000 2.579 150 F HA 0.538 5.059 4.527 -0.010 0.000 0.325 150 F C -1.840 173.915 175.800 -0.075 0.000 1.162 150 F CA -1.059 56.882 58.000 -0.098 0.000 0.946 150 F CB 0.948 39.927 39.000 -0.036 0.000 1.211 150 F HN 0.127 nan 8.300 nan 0.000 0.447 151 L N 7.154 128.058 121.223 -0.532 0.000 2.356 151 L HA 0.784 5.119 4.340 -0.009 0.000 0.277 151 L C -1.602 175.065 176.870 -0.338 0.000 0.996 151 L CA -0.688 53.909 54.840 -0.404 0.000 0.822 151 L CB 1.769 43.617 42.059 -0.353 0.000 1.256 151 L HN 0.424 nan 8.230 nan 0.000 0.413 152 V N 5.848 125.694 119.914 -0.114 0.000 2.370 152 V HA 0.339 4.454 4.120 -0.009 0.000 0.279 152 V C -0.364 175.810 176.094 0.132 0.000 1.029 152 V CA -0.481 61.754 62.300 -0.107 0.000 0.870 152 V CB 1.506 33.172 31.823 -0.262 0.000 0.984 152 V HN 0.554 nan 8.190 nan 0.000 0.451 153 L N 6.121 127.422 121.223 0.130 0.000 2.283 153 L HA 0.794 5.129 4.340 -0.009 0.000 0.281 153 L C 0.310 177.203 176.870 0.039 0.000 1.033 153 L CA -0.111 54.801 54.840 0.120 0.000 0.848 153 L CB 0.723 42.876 42.059 0.157 0.000 1.226 153 L HN 0.690 nan 8.230 nan 0.000 0.429 154 A N 3.089 125.891 122.820 -0.029 0.000 2.301 154 A HA 0.777 5.092 4.320 -0.009 0.000 0.312 154 A C 0.036 177.483 177.584 -0.229 0.000 1.182 154 A CA 0.003 51.945 52.037 -0.158 0.000 0.826 154 A CB 0.649 19.535 19.000 -0.190 0.000 1.134 154 A HN 0.724 nan 8.150 nan 0.000 0.501 155 T N 0.441 114.872 114.554 -0.204 0.000 2.887 155 T HA 0.715 5.059 4.350 -0.009 0.000 0.288 155 T C -0.703 173.889 174.700 -0.181 0.000 1.021 155 T CA -0.644 61.349 62.100 -0.178 0.000 1.000 155 T CB 1.347 70.147 68.868 -0.113 0.000 1.034 155 T HN 0.654 nan 8.240 nan 0.000 0.467 156 Q N 1.706 121.406 119.800 -0.167 0.000 2.323 156 Q HA 0.382 4.717 4.340 -0.009 0.000 0.271 156 Q C -1.114 174.821 176.000 -0.109 0.000 1.048 156 Q CA -1.019 54.705 55.803 -0.132 0.000 0.792 156 Q CB 2.114 30.769 28.738 -0.138 0.000 1.280 156 Q HN 0.726 nan 8.270 nan 0.000 0.441 157 N N 3.334 121.989 118.700 -0.075 0.000 2.406 157 N HA 0.163 4.898 4.740 -0.009 0.000 0.251 157 N C -1.898 173.580 175.510 -0.054 0.000 1.069 157 N CA -1.889 51.123 53.050 -0.063 0.000 0.947 157 N CB 1.048 39.514 38.487 -0.036 0.000 1.111 157 N HN 0.319 nan 8.380 nan 0.000 0.497 158 P HA -0.046 nan 4.420 nan 0.000 0.233 158 P C 0.404 177.690 177.300 -0.024 0.000 1.167 158 P CA 0.682 63.759 63.100 -0.039 0.000 0.770 158 P CB 0.192 31.877 31.700 -0.025 0.000 0.837 159 V N -2.898 117.004 119.914 -0.020 0.000 2.759 159 V HA 0.407 4.522 4.120 -0.009 0.000 0.342 159 V C 0.085 176.176 176.094 -0.005 0.000 1.228 159 V CA -1.011 61.283 62.300 -0.009 0.000 1.302 159 V CB -0.409 31.412 31.823 -0.004 0.000 1.496 159 V HN -0.210 nan 8.190 nan 0.000 0.628 160 E N 1.356 121.552 120.200 -0.006 0.000 2.081 160 E HA 0.189 4.534 4.350 -0.009 0.000 0.270 160 E C 1.170 177.775 176.600 0.008 0.000 1.180 160 E CA 0.305 56.707 56.400 0.003 0.000 0.926 160 E CB 0.897 30.601 29.700 0.006 0.000 1.035 160 E HN 0.670 nan 8.360 nan 0.000 0.418 161 Q N 2.724 122.529 119.800 0.010 0.000 2.369 161 Q HA -0.053 4.282 4.340 -0.009 0.000 0.206 161 Q C 0.047 176.057 176.000 0.016 0.000 0.963 161 Q CA 0.807 56.617 55.803 0.011 0.000 0.894 161 Q CB 0.268 29.012 28.738 0.011 0.000 0.965 161 Q HN 0.609 nan 8.270 nan 0.000 0.475 162 E N 0.006 120.217 120.200 0.019 0.000 2.790 162 E HA 0.337 4.682 4.350 -0.009 0.000 0.256 162 E C 0.085 176.704 176.600 0.031 0.000 1.246 162 E CA -0.622 55.792 56.400 0.024 0.000 1.041 162 E CB 0.314 30.029 29.700 0.024 0.000 1.272 162 E HN 0.144 nan 8.360 nan 0.000 0.603 163 G N 0.205 109.027 108.800 0.037 0.000 2.265 163 G HA2 0.159 4.114 3.960 -0.009 0.000 0.240 163 G HA3 0.159 4.114 3.960 -0.009 0.000 0.240 163 G C -0.394 174.543 174.900 0.063 0.000 1.270 163 G CA 0.405 45.535 45.100 0.051 0.000 0.901 163 G HN 0.183 nan 8.290 nan 0.000 0.507 164 T N 1.184 115.784 114.554 0.076 0.000 3.041 164 T HA 0.455 4.799 4.350 -0.009 0.000 0.321 164 T C -1.722 173.054 174.700 0.125 0.000 1.184 164 T CA -0.609 61.540 62.100 0.081 0.000 1.050 164 T CB 1.168 70.056 68.868 0.034 0.000 1.159 164 T HN 0.516 nan 8.240 nan 0.000 0.469 165 Y N 6.695 127.011 120.300 0.026 0.000 2.749 165 Y HA 0.502 5.051 4.550 -0.001 0.000 0.343 165 Y C -2.634 173.280 175.900 0.023 0.000 1.015 165 Y CA -2.204 55.913 58.100 0.028 0.000 1.270 165 Y CB 1.310 39.793 38.460 0.038 0.000 1.097 165 Y HN 0.454 nan 8.280 nan 0.000 0.571 166 P HA 0.117 nan 4.420 nan 0.000 0.275 166 P C -0.456 176.675 177.300 -0.282 0.000 1.228 166 P CA -0.107 62.859 63.100 -0.223 0.000 0.786 166 P CB 1.091 32.682 31.700 -0.183 0.000 0.927 167 L N 4.285 125.454 121.223 -0.089 0.000 2.499 167 L HA 0.127 4.462 4.340 -0.009 0.000 0.273 167 L C -1.755 175.098 176.870 -0.029 0.000 1.195 167 L CA -1.327 53.516 54.840 0.006 0.000 0.882 167 L CB -0.332 41.758 42.059 0.052 0.000 1.133 167 L HN 0.290 nan 8.230 nan 0.000 0.483 168 P HA 0.133 nan 4.420 nan 0.000 0.274 168 P C 0.156 177.496 177.300 0.066 0.000 1.256 168 P CA -0.520 62.595 63.100 0.024 0.000 0.795 168 P CB 0.734 32.475 31.700 0.068 0.000 1.038 169 E N 0.627 120.869 120.200 0.071 0.000 2.070 169 E HA -0.205 4.140 4.350 -0.009 0.000 0.197 169 E C 2.073 178.740 176.600 0.110 0.000 1.004 169 E CA 2.224 58.678 56.400 0.090 0.000 0.805 169 E CB -1.253 28.517 29.700 0.117 0.000 0.744 169 E HN 0.486 nan 8.360 nan 0.000 0.451 170 A N 0.293 123.179 122.820 0.110 0.000 1.978 170 A HA -0.267 4.048 4.320 -0.009 0.000 0.220 170 A C 2.011 179.647 177.584 0.087 0.000 1.170 170 A CA 1.774 53.862 52.037 0.085 0.000 0.636 170 A CB -0.421 18.615 19.000 0.060 0.000 0.810 170 A HN 0.160 nan 8.150 nan 0.000 0.448 171 Q N -0.701 119.166 119.800 0.112 0.000 2.096 171 Q HA -0.027 4.308 4.340 -0.009 0.000 0.197 171 Q C 2.222 178.363 176.000 0.235 0.000 0.964 171 Q CA 1.606 57.494 55.803 0.141 0.000 0.838 171 Q CB -0.690 28.142 28.738 0.155 0.000 0.906 171 Q HN 0.709 nan 8.270 nan 0.000 0.444 172 V N -0.823 119.234 119.914 0.237 0.000 2.759 172 V HA -0.191 3.924 4.120 -0.009 0.000 0.256 172 V C 1.565 177.898 176.094 0.399 0.000 1.080 172 V CA 2.190 64.701 62.300 0.352 0.000 1.101 172 V CB -0.532 31.415 31.823 0.207 0.000 0.698 172 V HN 0.201 nan 8.190 nan 0.000 0.477 173 D N 0.386 120.898 120.400 0.185 0.000 2.309 173 D HA -0.130 4.505 4.640 -0.009 0.000 0.212 173 D C 2.102 178.449 176.300 0.079 0.000 0.968 173 D CA 0.706 54.745 54.000 0.065 0.000 0.882 173 D CB -0.116 40.694 40.800 0.016 0.000 0.918 173 D HN 0.337 nan 8.370 nan 0.000 0.503 174 R N -0.557 119.987 120.500 0.073 0.000 2.307 174 R HA 0.071 4.406 4.340 -0.009 0.000 0.199 174 R C 0.175 176.373 176.300 -0.171 0.000 1.000 174 R CA 0.113 56.162 56.100 -0.084 0.000 1.023 174 R CB -0.373 29.797 30.300 -0.216 0.000 0.908 174 R HN 0.252 nan 8.270 nan 0.000 0.473 179 I N 3.238 123.751 120.570 -0.095 0.000 2.465 179 I HA 0.244 4.409 4.170 -0.009 0.000 0.291 179 I C -0.552 175.593 176.117 0.047 0.000 1.014 179 I CA -1.033 60.301 61.300 0.057 0.000 1.093 179 I CB 1.734 39.795 38.000 0.101 0.000 1.267 179 I HN 0.609 nan 8.210 nan 0.000 0.431 180 H N 6.476 125.561 119.070 0.025 0.000 2.594 180 H HA 0.466 5.017 4.556 -0.009 0.000 0.304 180 H C -0.806 174.502 175.328 -0.033 0.000 1.068 180 H CA -0.328 55.708 56.048 -0.020 0.000 1.308 180 H CB 0.756 30.512 29.762 -0.011 0.000 1.409 180 H HN 0.432 nan 8.280 nan 0.000 0.460 181 L N 4.443 125.455 121.223 -0.352 0.000 2.439 181 L HA 0.231 4.566 4.340 -0.009 0.000 0.269 181 L C 0.762 177.486 176.870 -0.242 0.000 1.179 181 L CA 0.046 54.744 54.840 -0.235 0.000 0.828 181 L CB 1.106 43.012 42.059 -0.254 0.000 1.106 181 L HN 0.630 nan 8.230 nan 0.000 0.467 182 T N 0.631 115.098 114.554 -0.145 0.000 2.906 182 T HA 0.477 4.822 4.350 -0.009 0.000 0.295 182 T C -0.620 173.989 174.700 -0.150 0.000 1.075 182 T CA -0.460 61.557 62.100 -0.140 0.000 1.005 182 T CB 0.766 69.621 68.868 -0.021 0.000 1.136 182 T HN 0.192 nan 8.240 nan 0.000 0.498 183 Y N 1.647 121.942 120.300 -0.008 0.000 2.357 183 Y HA 0.400 4.945 4.550 -0.009 0.000 0.340 183 Y C 1.006 176.898 175.900 -0.013 0.000 1.260 183 Y CA -0.527 57.566 58.100 -0.013 0.000 1.425 183 Y CB 0.273 38.725 38.460 -0.013 0.000 1.326 183 Y HN 0.460 nan 8.280 nan 0.000 0.580 184 L N 2.744 124.073 121.223 0.178 0.000 2.476 184 L HA 0.077 4.411 4.340 -0.009 0.000 0.264 184 L C 0.598 177.508 176.870 0.067 0.000 1.224 184 L CA -0.512 54.380 54.840 0.086 0.000 0.821 184 L CB 0.164 42.256 42.059 0.056 0.000 1.101 184 L HN 0.688 nan 8.230 nan 0.000 0.488 185 D N 0.718 121.138 120.400 0.033 0.000 2.360 185 D HA 0.023 4.657 4.640 -0.009 0.000 0.242 185 D C 0.321 176.621 176.300 -0.000 0.000 1.184 185 D CA -0.449 53.559 54.000 0.014 0.000 0.930 185 D CB 1.094 41.898 40.800 0.005 0.000 1.161 185 D HN 0.433 nan 8.370 nan 0.000 0.447 186 K N -0.196 120.196 120.400 -0.012 0.000 2.097 186 K HA -0.134 4.180 4.320 -0.009 0.000 0.206 186 K C 1.841 178.429 176.600 -0.020 0.000 1.049 186 K CA 0.983 57.256 56.287 -0.023 0.000 0.933 186 K CB 0.077 32.560 32.500 -0.028 0.000 0.717 186 K HN 0.416 nan 8.250 nan 0.000 0.442 187 E N 0.658 120.849 120.200 -0.015 0.000 2.077 187 E HA -0.112 4.232 4.350 -0.009 0.000 0.193 187 E C 2.138 178.728 176.600 -0.015 0.000 0.989 187 E CA 1.050 57.441 56.400 -0.015 0.000 0.800 187 E CB -0.088 29.605 29.700 -0.012 0.000 0.746 187 E HN 0.149 nan 8.360 nan 0.000 0.452 188 S N 0.907 116.601 115.700 -0.010 0.000 2.368 188 S HA -0.162 4.302 4.470 -0.009 0.000 0.224 188 S C 1.988 176.578 174.600 -0.017 0.000 1.029 188 S CA 1.250 59.444 58.200 -0.010 0.000 0.988 188 S CB -0.123 63.077 63.200 0.000 0.000 0.838 188 S HN 0.276 nan 8.310 nan 0.000 0.462 189 E N 0.866 121.058 120.200 -0.014 0.000 2.110 189 E HA -0.141 4.204 4.350 -0.009 0.000 0.193 189 E C 1.963 178.543 176.600 -0.033 0.000 0.988 189 E CA 0.729 57.117 56.400 -0.020 0.000 0.804 189 E CB -0.222 29.466 29.700 -0.020 0.000 0.745 189 E HN 0.296 nan 8.360 nan 0.000 0.458 190 L N 1.166 122.370 121.223 -0.032 0.000 2.012 190 L HA -0.198 4.137 4.340 -0.009 0.000 0.210 190 L C 2.206 179.049 176.870 -0.044 0.000 1.073 190 L CA 2.261 57.080 54.840 -0.035 0.000 0.748 190 L CB -0.597 41.445 42.059 -0.029 0.000 0.891 190 L HN 0.141 nan 8.230 nan 0.000 0.431 191 E N -0.495 119.680 120.200 -0.043 0.000 2.106 191 E HA -0.073 4.272 4.350 -0.009 0.000 0.192 191 E C 1.026 177.573 176.600 -0.089 0.000 0.984 191 E CA 0.751 57.118 56.400 -0.055 0.000 0.806 191 E CB -0.311 29.365 29.700 -0.040 0.000 0.750 191 E HN 0.292 nan 8.360 nan 0.000 0.458 195 R N 0.838 121.168 120.500 -0.285 0.000 2.061 195 R HA 0.003 4.338 4.340 -0.009 0.000 0.230 195 R C 1.990 177.845 176.300 -0.742 0.000 1.140 195 R CA 1.867 57.576 56.100 -0.651 0.000 0.940 195 R CB -0.235 29.506 30.300 -0.931 0.000 0.839 195 R HN -0.028 nan 8.270 nan 0.000 0.429 196 V N 0.683 120.317 119.914 -0.466 0.000 2.548 196 V HA -0.163 3.952 4.120 -0.009 0.000 0.249 196 V C 2.050 178.112 176.094 -0.052 0.000 1.055 196 V CA 1.662 63.841 62.300 -0.200 0.000 1.065 196 V CB -0.195 31.589 31.823 -0.065 0.000 0.681 196 V HN 0.291 nan 8.190 nan 0.000 0.462 197 S N 0.161 115.820 115.700 -0.069 0.000 2.419 197 S HA -0.100 4.364 4.470 -0.009 0.000 0.233 197 S C 1.211 175.821 174.600 0.016 0.000 1.016 197 S CA 0.650 58.841 58.200 -0.015 0.000 0.974 197 S CB -0.449 62.737 63.200 -0.023 0.000 0.786 197 S HN 0.701 nan 8.310 nan 0.000 0.492 201 F N 2.733 122.646 119.950 -0.062 0.000 2.578 201 F HA 0.202 4.723 4.527 -0.009 0.000 0.381 201 F C 0.861 176.476 175.800 -0.308 0.000 1.069 201 F CA -0.164 57.698 58.000 -0.229 0.000 1.231 201 F CB 0.433 39.208 39.000 -0.375 0.000 1.086 201 F HN -0.090 nan 8.300 nan 0.000 0.564 202 N N 5.468 123.586 118.700 -0.969 0.000 2.406 202 N HA 0.042 4.776 4.740 -0.009 0.000 0.251 202 N C -0.294 174.749 175.510 -0.778 0.000 1.069 202 N CA 0.070 52.742 53.050 -0.632 0.000 0.947 202 N CB 0.105 38.324 38.487 -0.446 0.000 1.111 202 N HN 0.577 nan 8.380 nan 0.000 0.497 203 Y N 0.194 120.392 120.300 -0.170 0.000 2.482 203 Y HA 0.090 4.635 4.550 -0.008 0.000 0.270 203 Y C 0.770 176.646 175.900 -0.041 0.000 1.152 203 Y CA -0.024 58.061 58.100 -0.025 0.000 1.292 203 Y CB 0.309 38.815 38.460 0.077 0.000 1.070 203 Y HN 0.360 nan 8.280 nan 0.000 0.528 204 Q N 1.580 121.410 119.800 0.051 0.000 2.307 204 Q HA 0.352 4.687 4.340 -0.009 0.000 0.261 204 Q C 0.141 176.137 176.000 -0.008 0.000 1.051 204 Q CA -0.516 55.305 55.803 0.030 0.000 0.911 204 Q CB 0.234 28.980 28.738 0.013 0.000 1.227 204 Q HN 0.304 nan 8.270 nan 0.000 0.418 205 V N 0.325 120.247 119.914 0.013 0.000 2.966 205 V HA 0.513 4.628 4.120 -0.009 0.000 0.317 205 V C 0.129 176.227 176.094 0.007 0.000 1.070 205 V CA -1.230 61.070 62.300 0.000 0.000 1.008 205 V CB 1.511 33.340 31.823 0.009 0.000 1.070 205 V HN 0.789 nan 8.190 nan 0.000 0.457 206 Q N 0.757 120.558 119.800 0.002 0.000 2.299 206 Q HA 0.350 4.685 4.340 -0.009 0.000 0.246 206 Q C -0.559 175.454 176.000 0.022 0.000 0.935 206 Q CA -0.491 55.319 55.803 0.011 0.000 0.887 206 Q CB 1.309 30.050 28.738 0.005 0.000 1.223 206 Q HN 0.629 nan 8.270 nan 0.000 0.439 207 K N 2.374 122.794 120.400 0.033 0.000 2.363 207 K HA 0.066 4.380 4.320 -0.009 0.000 0.289 207 K C 0.557 177.183 176.600 0.043 0.000 1.063 207 K CA -0.192 56.122 56.287 0.046 0.000 0.967 207 K CB 0.554 33.087 32.500 0.056 0.000 0.987 207 K HN 0.459 nan 8.250 nan 0.000 0.473 208 I N 2.476 123.071 120.570 0.041 0.000 2.494 208 I HA -0.073 4.092 4.170 -0.009 0.000 0.250 208 I C 1.073 177.225 176.117 0.060 0.000 1.112 208 I CA 1.010 62.330 61.300 0.033 0.000 1.438 208 I CB -0.376 37.631 38.000 0.012 0.000 1.111 208 I HN 0.321 nan 8.210 nan 0.000 0.431 209 V N -1.417 118.547 119.914 0.084 0.000 2.914 209 V HA 0.705 4.820 4.120 -0.009 0.000 0.314 209 V C 0.136 176.302 176.094 0.120 0.000 1.084 209 V CA -0.899 61.478 62.300 0.128 0.000 0.963 209 V CB 1.559 33.474 31.823 0.153 0.000 1.025 209 V HN 0.281 nan 8.190 nan 0.000 0.432 210 S N 1.657 117.439 115.700 0.137 0.000 2.669 210 S HA 0.372 4.837 4.470 -0.009 0.000 0.270 210 S C 0.903 175.562 174.600 0.098 0.000 1.225 210 S CA 0.117 58.383 58.200 0.111 0.000 0.991 210 S CB 1.267 64.533 63.200 0.110 0.000 0.987 210 S HN 0.999 nan 8.310 nan 0.000 0.552 211 K N 0.695 121.144 120.400 0.081 0.000 2.103 211 K HA -0.160 4.154 4.320 -0.009 0.000 0.207 211 K C 1.607 178.236 176.600 0.047 0.000 1.048 211 K CA 1.578 57.903 56.287 0.064 0.000 0.930 211 K CB -0.345 32.192 32.500 0.061 0.000 0.716 211 K HN 0.599 nan 8.250 nan 0.000 0.444 212 N N 1.407 120.141 118.700 0.057 0.000 2.120 212 N HA -0.152 4.583 4.740 -0.009 0.000 0.188 212 N C 1.231 176.763 175.510 0.036 0.000 1.024 212 N CA 1.288 54.365 53.050 0.046 0.000 0.852 212 N CB -0.353 38.172 38.487 0.063 0.000 1.003 212 N HN 0.268 nan 8.380 nan 0.000 0.424 213 D N 0.656 121.109 120.400 0.089 0.000 2.149 213 D HA -0.085 4.550 4.640 -0.009 0.000 0.198 213 D C 2.078 178.320 176.300 -0.097 0.000 0.990 213 D CA 0.526 54.579 54.000 0.088 0.000 0.839 213 D CB -0.209 40.780 40.800 0.316 0.000 0.948 213 D HN 0.028 nan 8.370 nan 0.000 0.460 214 V N 1.230 121.133 119.914 -0.018 0.000 2.332 214 V HA -0.224 3.891 4.120 -0.009 0.000 0.248 214 V C 2.645 178.680 176.094 -0.099 0.000 1.055 214 V CA 1.164 63.439 62.300 -0.041 0.000 1.038 214 V CB -0.475 31.350 31.823 0.004 0.000 0.651 214 V HN 0.216 nan 8.190 nan 0.000 0.450 215 L N -0.492 120.681 121.223 -0.083 0.000 2.141 215 L HA -0.105 4.230 4.340 -0.009 0.000 0.209 215 L C 2.719 179.503 176.870 -0.142 0.000 1.094 215 L CA 1.206 55.992 54.840 -0.090 0.000 0.763 215 L CB -0.628 41.403 42.059 -0.048 0.000 0.908 215 L HN 0.354 nan 8.230 nan 0.000 0.437 216 E N 0.421 120.497 120.200 -0.207 0.000 2.072 216 E HA -0.163 4.181 4.350 -0.009 0.000 0.191 216 E C 2.301 178.640 176.600 -0.434 0.000 0.985 216 E CA 1.135 57.351 56.400 -0.308 0.000 0.801 216 E CB -0.105 29.352 29.700 -0.405 0.000 0.750 216 E HN 0.528 nan 8.360 nan 0.000 0.452 217 I N 1.027 121.286 120.570 -0.518 0.000 2.226 217 I HA -0.277 3.888 4.170 -0.009 0.000 0.245 217 I C 2.844 178.747 176.117 -0.357 0.000 1.100 217 I CA 1.070 62.132 61.300 -0.396 0.000 1.374 217 I CB -0.255 37.633 38.000 -0.187 0.000 1.057 217 I HN 0.027 nan 8.210 nan 0.000 0.413 218 R N 1.146 121.499 120.500 -0.246 0.000 2.091 218 R HA -0.255 4.080 4.340 -0.009 0.000 0.238 218 R C 2.102 178.273 176.300 -0.215 0.000 1.136 218 R CA 2.333 58.305 56.100 -0.213 0.000 0.959 218 R CB -0.352 29.863 30.300 -0.142 0.000 0.856 218 R HN 0.285 nan 8.270 nan 0.000 0.437 219 N N 0.296 118.887 118.700 -0.182 0.000 2.188 219 N HA -0.155 4.579 4.740 -0.009 0.000 0.184 219 N C 1.419 176.842 175.510 -0.146 0.000 1.018 219 N CA 1.434 54.405 53.050 -0.132 0.000 0.858 219 N CB 0.032 38.465 38.487 -0.089 0.000 0.989 219 N HN 0.253 nan 8.380 nan 0.000 0.426 220 E N 0.341 120.417 120.200 -0.208 0.000 2.077 220 E HA -0.113 4.232 4.350 -0.009 0.000 0.193 220 E C 2.110 178.499 176.600 -0.350 0.000 0.989 220 E CA 0.679 56.963 56.400 -0.193 0.000 0.800 220 E CB -0.268 29.350 29.700 -0.136 0.000 0.746 220 E HN 0.533 nan 8.360 nan 0.000 0.452 221 I N 1.445 121.655 120.570 -0.599 0.000 2.286 221 I HA -0.278 3.887 4.170 -0.009 0.000 0.248 221 I C 2.201 178.185 176.117 -0.221 0.000 1.115 221 I CA 0.983 61.981 61.300 -0.504 0.000 1.392 221 I CB -0.275 37.413 38.000 -0.521 0.000 1.065 221 I HN 0.063 nan 8.210 nan 0.000 0.418 222 N N 1.211 119.805 118.700 -0.177 0.000 2.289 222 N HA -0.179 4.556 4.740 -0.009 0.000 0.184 222 N C 1.556 177.035 175.510 -0.052 0.000 1.016 222 N CA 1.307 54.298 53.050 -0.099 0.000 0.872 222 N CB 0.010 38.445 38.487 -0.086 0.000 0.973 222 N HN 0.253 nan 8.380 nan 0.000 0.433 223 K N -0.690 119.686 120.400 -0.039 0.000 2.418 223 K HA 0.105 4.420 4.320 -0.009 0.000 0.195 223 K C -0.109 176.515 176.600 0.040 0.000 1.035 223 K CA -0.044 56.249 56.287 0.010 0.000 1.003 223 K CB 0.501 33.021 32.500 0.032 0.000 0.793 223 K HN -0.021 nan 8.250 nan 0.000 0.494 224 V N 3.103 123.038 119.914 0.035 0.000 2.673 224 V HA -0.060 4.055 4.120 -0.009 0.000 0.303 224 V C 0.762 176.895 176.094 0.066 0.000 1.046 224 V CA 0.073 62.416 62.300 0.071 0.000 1.126 224 V CB 0.753 32.610 31.823 0.056 0.000 0.934 224 V HN 0.370 nan 8.190 nan 0.000 0.487 225 T N 3.863 118.478 114.554 0.102 0.000 2.922 225 T HA 0.693 5.038 4.350 -0.009 0.000 0.285 225 T C -0.475 174.288 174.700 0.105 0.000 1.005 225 T CA -0.547 61.610 62.100 0.096 0.000 1.061 225 T CB 1.557 70.490 68.868 0.108 0.000 1.007 225 T HN 0.570 nan 8.240 nan 0.000 0.502 226 I N 2.212 122.831 120.570 0.082 0.000 2.534 226 I HA 0.411 4.576 4.170 -0.009 0.000 0.288 226 I C 0.220 176.381 176.117 0.073 0.000 1.077 226 I CA -0.679 60.672 61.300 0.085 0.000 1.051 226 I CB 2.000 40.042 38.000 0.070 0.000 1.234 226 I HN 1.042 nan 8.210 nan 0.000 0.425 227 S N 4.151 119.896 115.700 0.076 0.000 2.584 227 S HA 0.116 4.581 4.470 -0.009 0.000 0.270 227 S C 0.985 175.618 174.600 0.055 0.000 1.346 227 S CA -0.101 58.132 58.200 0.055 0.000 1.018 227 S CB 1.427 64.654 63.200 0.045 0.000 0.899 227 S HN 0.862 nan 8.310 nan 0.000 0.542 228 E N 0.845 121.071 120.200 0.042 0.000 2.110 228 E HA -0.171 4.174 4.350 -0.009 0.000 0.193 228 E C 2.071 178.703 176.600 0.054 0.000 0.988 228 E CA 1.258 57.684 56.400 0.043 0.000 0.804 228 E CB -0.331 29.387 29.700 0.030 0.000 0.745 228 E HN 0.753 nan 8.360 nan 0.000 0.458 229 S N 0.011 115.740 115.700 0.048 0.000 2.359 229 S HA -0.151 4.314 4.470 -0.009 0.000 0.224 229 S C 1.949 176.604 174.600 0.091 0.000 1.035 229 S CA 1.197 59.428 58.200 0.051 0.000 1.018 229 S CB -0.226 62.986 63.200 0.021 0.000 0.876 229 S HN 0.342 nan 8.310 nan 0.000 0.448 230 L N 0.633 121.915 121.223 0.099 0.000 2.179 230 L HA 0.031 4.366 4.340 -0.009 0.000 0.208 230 L C 2.711 179.692 176.870 0.184 0.000 1.096 230 L CA 1.121 56.060 54.840 0.165 0.000 0.779 230 L CB -0.554 41.588 42.059 0.138 0.000 0.922 230 L HN 0.376 nan 8.230 nan 0.000 0.443 231 E N 0.632 120.905 120.200 0.121 0.000 2.058 231 E HA -0.245 4.099 4.350 -0.009 0.000 0.194 231 E C 2.136 178.802 176.600 0.111 0.000 0.997 231 E CA 1.320 57.779 56.400 0.099 0.000 0.801 231 E CB -0.000 29.742 29.700 0.071 0.000 0.746 231 E HN 0.414 nan 8.360 nan 0.000 0.450 232 K N -0.056 120.413 120.400 0.114 0.000 2.147 232 K HA -0.184 4.131 4.320 -0.009 0.000 0.205 232 K C 2.095 178.799 176.600 0.174 0.000 1.049 232 K CA 1.079 57.435 56.287 0.114 0.000 0.936 232 K CB -0.228 32.326 32.500 0.089 0.000 0.722 232 K HN 0.157 nan 8.250 nan 0.000 0.446 233 Y N 1.860 122.196 120.300 0.060 0.000 2.145 233 Y HA -0.187 4.358 4.550 -0.008 0.000 0.286 233 Y C 1.782 177.726 175.900 0.073 0.000 1.145 233 Y CA 1.128 59.268 58.100 0.068 0.000 1.148 233 Y CB -0.289 38.206 38.460 0.058 0.000 0.981 233 Y HN -0.077 nan 8.280 nan 0.000 0.507 234 I N -0.400 120.177 120.570 0.012 0.000 2.163 234 I HA -0.359 3.806 4.170 -0.009 0.000 0.243 234 I C 2.199 178.307 176.117 -0.016 0.000 1.085 234 I CA 1.155 62.408 61.300 -0.079 0.000 1.347 234 I CB -0.463 37.540 38.000 0.005 0.000 1.044 234 I HN 0.223 nan 8.210 nan 0.000 0.408 235 I N 0.500 121.116 120.570 0.077 0.000 2.208 235 I HA -0.246 3.919 4.170 -0.009 0.000 0.245 235 I C 2.584 178.846 176.117 0.242 0.000 1.097 235 I CA 1.603 63.009 61.300 0.177 0.000 1.363 235 I CB -1.304 36.785 38.000 0.149 0.000 1.051 235 I HN 0.314 nan 8.210 nan 0.000 0.413 236 E N 0.647 120.939 120.200 0.152 0.000 2.110 236 E HA -0.146 4.199 4.350 -0.009 0.000 0.193 236 E C 2.452 179.066 176.600 0.023 0.000 0.988 236 E CA 0.830 57.346 56.400 0.193 0.000 0.804 236 E CB -0.288 29.553 29.700 0.235 0.000 0.745 236 E HN 0.476 nan 8.360 nan 0.000 0.458 237 L N 0.365 121.517 121.223 -0.118 0.000 2.017 237 L HA -0.171 4.164 4.340 -0.009 0.000 0.208 237 L C 2.578 179.363 176.870 -0.141 0.000 1.073 237 L CA 0.830 55.542 54.840 -0.214 0.000 0.745 237 L CB -0.536 41.327 42.059 -0.327 0.000 0.894 237 L HN -0.007 nan 8.230 nan 0.000 0.432 238 V N -0.580 119.299 119.914 -0.058 0.000 2.287 238 V HA -0.306 3.809 4.120 -0.009 0.000 0.248 238 V C 2.230 178.278 176.094 -0.076 0.000 1.053 238 V CA 1.962 64.222 62.300 -0.065 0.000 1.027 238 V CB -0.618 31.183 31.823 -0.037 0.000 0.646 238 V HN 0.227 nan 8.190 nan 0.000 0.447 239 F N 0.549 120.499 119.950 0.000 0.000 2.293 239 F HA -0.047 4.475 4.527 -0.008 0.000 0.300 239 F C 2.330 178.149 175.800 0.031 0.000 1.086 239 F CA 1.076 59.160 58.000 0.140 0.000 1.375 239 F CB -0.679 38.513 39.000 0.320 0.000 1.045 239 F HN 0.088 nan 8.300 nan 0.000 0.516 240 A N -0.296 122.366 122.820 -0.264 0.000 2.015 240 A HA -0.178 4.137 4.320 -0.009 0.000 0.219 240 A C 2.269 179.725 177.584 -0.213 0.000 1.163 240 A CA 1.966 53.627 52.037 -0.626 0.000 0.646 240 A CB -1.318 17.165 19.000 -0.862 0.000 0.806 240 A HN 0.406 nan 8.150 nan 0.000 0.448 241 T N -2.647 111.806 114.554 -0.169 0.000 2.995 241 T HA -0.041 4.304 4.350 -0.009 0.000 0.269 241 T C 1.825 176.423 174.700 -0.170 0.000 1.091 241 T CA 1.186 63.200 62.100 -0.143 0.000 1.128 241 T CB -0.211 68.568 68.868 -0.148 0.000 0.891 241 T HN 0.552 nan 8.240 nan 0.000 0.492 242 R N -0.418 119.942 120.500 -0.233 0.000 2.128 242 R HA 0.297 4.632 4.340 -0.009 0.000 0.211 242 R C 0.062 175.952 176.300 -0.683 0.000 1.067 242 R CA 0.548 56.344 56.100 -0.507 0.000 1.010 242 R CB 0.192 30.050 30.300 -0.737 0.000 0.922 242 R HN 0.401 nan 8.270 nan 0.000 0.457 243 F N 1.024 121.051 119.950 0.129 0.000 2.577 243 F HA 0.321 4.843 4.527 -0.008 0.000 0.342 243 F C -1.785 174.166 175.800 0.252 0.000 1.479 243 F CA -2.318 55.799 58.000 0.194 0.000 1.110 243 F CB 1.365 40.526 39.000 0.269 0.000 1.306 243 F HN -0.134 nan 8.300 nan 0.000 0.554 244 P HA -0.215 nan 4.420 nan 0.000 0.218 244 P C 1.554 178.998 177.300 0.239 0.000 1.148 244 P CA 1.545 64.768 63.100 0.205 0.000 0.822 244 P CB 0.333 32.071 31.700 0.064 0.000 0.784 245 A N 0.596 123.528 122.820 0.187 0.000 2.015 245 A HA -0.163 4.151 4.320 -0.009 0.000 0.219 245 A C 2.066 179.734 177.584 0.139 0.000 1.163 245 A CA 1.268 53.383 52.037 0.130 0.000 0.646 245 A CB -1.118 17.938 19.000 0.093 0.000 0.806 245 A HN 0.218 nan 8.150 nan 0.000 0.448 246 E N -1.771 118.544 120.200 0.192 0.000 2.418 246 E HA -0.097 4.248 4.350 -0.009 0.000 0.197 246 E C 0.154 176.710 176.600 -0.074 0.000 1.026 246 E CA 0.577 57.011 56.400 0.057 0.000 0.862 246 E CB -0.104 29.617 29.700 0.034 0.000 0.799 246 E HN 0.840 nan 8.360 nan 0.000 0.518 247 Y N -0.506 119.843 120.300 0.083 0.000 2.607 247 Y HA 0.275 4.820 4.550 -0.009 0.000 0.266 247 Y C 1.402 177.334 175.900 0.053 0.000 1.178 247 Y CA 0.098 58.240 58.100 0.071 0.000 1.226 247 Y CB 1.017 39.530 38.460 0.088 0.000 1.144 247 Y HN 0.046 nan 8.280 nan 0.000 0.528 248 G N 0.693 109.577 108.800 0.140 0.000 2.148 248 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.254 248 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.254 248 G C 0.087 175.040 174.900 0.089 0.000 0.981 248 G CA 0.178 45.334 45.100 0.092 0.000 0.670 248 G HN 0.355 nan 8.290 nan 0.000 0.528 249 L N 0.624 121.912 121.223 0.110 0.000 2.783 249 L HA 0.309 4.644 4.340 -0.009 0.000 0.235 249 L C 1.589 178.469 176.870 0.017 0.000 1.260 249 L CA -0.771 54.108 54.840 0.065 0.000 1.184 249 L CB 0.360 42.466 42.059 0.079 0.000 1.472 249 L HN 0.035 nan 8.230 nan 0.000 0.426 250 E N 1.523 121.723 120.200 -0.000 0.000 2.085 250 E HA -0.233 4.112 4.350 -0.009 0.000 0.194 250 E C 2.146 178.671 176.600 -0.126 0.000 0.994 250 E CA 1.555 57.934 56.400 -0.035 0.000 0.801 250 E CB 0.188 29.874 29.700 -0.023 0.000 0.743 250 E HN 0.687 nan 8.360 nan 0.000 0.453 251 A N 1.361 124.079 122.820 -0.171 0.000 1.902 251 A HA -0.220 4.095 4.320 -0.009 0.000 0.217 251 A C 2.043 179.173 177.584 -0.755 0.000 1.181 251 A CA 1.791 53.589 52.037 -0.398 0.000 0.623 251 A CB -0.420 18.433 19.000 -0.246 0.000 0.818 251 A HN 0.106 nan 8.150 nan 0.000 0.443 252 E N 0.057 120.033 120.200 -0.373 0.000 2.150 252 E HA 0.016 4.361 4.350 -0.009 0.000 0.193 252 E C 2.164 178.664 176.600 -0.167 0.000 0.985 252 E CA 1.151 57.426 56.400 -0.209 0.000 0.814 252 E CB -0.519 29.193 29.700 0.019 0.000 0.752 252 E HN 0.579 nan 8.360 nan 0.000 0.466 253 A N 0.835 123.575 122.820 -0.133 0.000 1.940 253 A HA -0.232 4.083 4.320 -0.009 0.000 0.219 253 A C 2.291 179.816 177.584 -0.097 0.000 1.176 253 A CA 2.075 54.070 52.037 -0.070 0.000 0.631 253 A CB -0.808 18.178 19.000 -0.024 0.000 0.814 253 A HN 0.357 nan 8.150 nan 0.000 0.446 254 S N -1.554 114.020 115.700 -0.210 0.000 2.428 254 S HA -0.102 4.363 4.470 -0.009 0.000 0.230 254 S C 1.693 176.264 174.600 -0.048 0.000 1.014 254 S CA 1.202 59.304 58.200 -0.163 0.000 0.957 254 S CB -0.617 62.447 63.200 -0.227 0.000 0.784 254 S HN 0.567 nan 8.310 nan 0.000 0.499 255 Y N 1.426 121.727 120.300 0.001 0.000 2.397 255 Y HA 0.480 5.024 4.550 -0.009 0.000 0.292 255 Y C 1.060 176.943 175.900 -0.028 0.000 1.115 255 Y CA -1.494 56.599 58.100 -0.012 0.000 1.208 255 Y CB -0.376 38.074 38.460 -0.018 0.000 1.046 255 Y HN 0.229 nan 8.280 nan 0.000 0.552 256 I N 1.089 121.722 120.570 0.105 0.000 2.371 256 I HA 0.021 4.186 4.170 -0.009 0.000 0.290 256 I C 0.822 176.938 176.117 -0.002 0.000 1.028 256 I CA -0.232 61.078 61.300 0.017 0.000 1.345 256 I CB 1.570 39.559 38.000 -0.018 0.000 1.407 256 I HN 0.065 nan 8.210 nan 0.000 0.501 257 L N 8.935 130.138 121.223 -0.033 0.000 2.049 257 L HA 0.073 4.408 4.340 -0.009 0.000 0.203 257 L C -0.083 176.850 176.870 0.104 0.000 1.074 257 L CA 1.496 56.355 54.840 0.031 0.000 0.749 257 L CB -0.108 41.969 42.059 0.029 0.000 0.907 257 L HN 0.635 nan 8.230 nan 0.000 0.439 258 Y N -3.115 117.148 120.300 -0.062 0.000 2.609 258 Y HA 0.711 5.255 4.550 -0.010 0.000 0.336 258 Y C 0.048 175.873 175.900 -0.125 0.000 1.129 258 Y CA -1.047 56.988 58.100 -0.108 0.000 1.040 258 Y CB 0.179 38.578 38.460 -0.102 0.000 1.310 258 Y HN -0.035 nan 8.280 nan 0.000 0.460 259 G N 0.422 109.216 108.800 -0.010 0.000 2.606 259 G HA2 0.613 4.568 3.960 -0.009 0.000 0.262 259 G HA3 0.613 4.568 3.960 -0.009 0.000 0.262 259 G C -0.976 173.879 174.900 -0.075 0.000 1.394 259 G CA -0.702 44.329 45.100 -0.115 0.000 1.044 259 G HN 1.077 nan 8.290 nan 0.000 0.553 260 A N -0.220 122.518 122.820 -0.137 0.000 2.363 260 A HA 0.590 4.905 4.320 -0.009 0.000 0.270 260 A C 0.949 178.458 177.584 -0.126 0.000 1.121 260 A CA 0.286 52.245 52.037 -0.131 0.000 0.800 260 A CB 0.209 19.119 19.000 -0.150 0.000 1.052 260 A HN 1.516 nan 8.150 nan 0.000 0.493 261 S N 1.615 117.260 115.700 -0.092 0.000 2.626 261 S HA 0.147 4.611 4.470 -0.009 0.000 0.257 261 S C 1.100 175.650 174.600 -0.084 0.000 1.288 261 S CA 0.484 58.635 58.200 -0.081 0.000 0.980 261 S CB 0.072 63.240 63.200 -0.052 0.000 0.975 261 S HN 0.667 nan 8.310 nan 0.000 0.577 262 T N 1.155 115.673 114.554 -0.060 0.000 2.881 262 T HA -0.074 4.271 4.350 -0.009 0.000 0.270 262 T C 1.858 176.543 174.700 -0.026 0.000 1.068 262 T CA 1.336 63.417 62.100 -0.031 0.000 1.131 262 T CB -0.346 68.517 68.868 -0.008 0.000 0.871 262 T HN 0.547 nan 8.240 nan 0.000 0.479 263 R N 0.966 121.447 120.500 -0.032 0.000 2.127 263 R HA -0.003 4.332 4.340 -0.009 0.000 0.238 263 R C 2.806 179.087 176.300 -0.032 0.000 1.134 263 R CA 1.182 57.266 56.100 -0.027 0.000 0.975 263 R CB -0.443 29.842 30.300 -0.025 0.000 0.865 263 R HN 0.385 nan 8.270 nan 0.000 0.447 264 A N 1.382 124.170 122.820 -0.054 0.000 1.902 264 A HA -0.147 4.168 4.320 -0.009 0.000 0.217 264 A C 2.397 179.959 177.584 -0.036 0.000 1.181 264 A CA 1.746 53.748 52.037 -0.059 0.000 0.623 264 A CB -0.636 18.309 19.000 -0.092 0.000 0.818 264 A HN 0.395 nan 8.150 nan 0.000 0.443 265 A N -0.148 122.656 122.820 -0.026 0.000 1.902 265 A HA -0.087 4.228 4.320 -0.009 0.000 0.217 265 A C 2.121 179.705 177.584 0.000 0.000 1.181 265 A CA 1.573 53.608 52.037 -0.004 0.000 0.623 265 A CB -0.623 18.392 19.000 0.025 0.000 0.818 265 A HN 0.498 nan 8.150 nan 0.000 0.443 266 I N 0.196 120.764 120.570 -0.003 0.000 2.226 266 I HA -0.266 3.899 4.170 -0.009 0.000 0.245 266 I C 2.157 178.267 176.117 -0.012 0.000 1.100 266 I CA 1.220 62.517 61.300 -0.005 0.000 1.374 266 I CB -0.424 37.572 38.000 -0.007 0.000 1.057 266 I HN 0.310 nan 8.210 nan 0.000 0.413 267 N N 0.837 119.530 118.700 -0.012 0.000 2.142 267 N HA -0.110 4.624 4.740 -0.009 0.000 0.186 267 N C 2.005 177.509 175.510 -0.010 0.000 1.023 267 N CA 1.245 54.289 53.050 -0.011 0.000 0.852 267 N CB -0.429 38.061 38.487 0.005 0.000 0.998 267 N HN 0.302 nan 8.380 nan 0.000 0.424 268 L N 1.294 122.512 121.223 -0.008 0.000 2.042 268 L HA -0.186 4.149 4.340 -0.009 0.000 0.210 268 L C 2.323 179.193 176.870 0.000 0.000 1.076 268 L CA 1.020 55.857 54.840 -0.005 0.000 0.749 268 L CB -0.456 41.593 42.059 -0.016 0.000 0.893 268 L HN 0.260 nan 8.230 nan 0.000 0.432 269 N N 0.547 119.247 118.700 -0.000 0.000 2.062 269 N HA -0.182 4.553 4.740 -0.009 0.000 0.191 269 N C 2.012 177.512 175.510 -0.016 0.000 1.042 269 N CA 1.508 54.560 53.050 0.003 0.000 0.845 269 N CB 0.028 38.520 38.487 0.007 0.000 1.024 269 N HN 0.260 nan 8.380 nan 0.000 0.424 270 R N 0.163 120.645 120.500 -0.031 0.000 2.081 270 R HA -0.039 4.295 4.340 -0.009 0.000 0.235 270 R C 2.304 178.557 176.300 -0.078 0.000 1.131 270 R CA 1.074 57.139 56.100 -0.058 0.000 0.960 270 R CB -0.276 29.987 30.300 -0.061 0.000 0.856 270 R HN 0.110 nan 8.270 nan 0.000 0.436 271 V N 0.968 120.847 119.914 -0.058 0.000 2.358 271 V HA -0.199 3.915 4.120 -0.009 0.000 0.246 271 V C 2.455 178.508 176.094 -0.068 0.000 1.047 271 V CA 1.821 64.082 62.300 -0.066 0.000 1.035 271 V CB -0.683 31.123 31.823 -0.028 0.000 0.658 271 V HN 0.391 nan 8.190 nan 0.000 0.452 272 A N -0.004 122.797 122.820 -0.032 0.000 1.917 272 A HA -0.284 4.031 4.320 -0.009 0.000 0.219 272 A C 2.290 179.846 177.584 -0.046 0.000 1.182 272 A CA 2.206 54.233 52.037 -0.016 0.000 0.633 272 A CB -0.450 18.564 19.000 0.023 0.000 0.819 272 A HN 0.566 nan 8.150 nan 0.000 0.448 273 K N -0.155 120.208 120.400 -0.061 0.000 2.057 273 K HA 0.106 4.420 4.320 -0.009 0.000 0.206 273 K C 1.367 177.879 176.600 -0.146 0.000 1.050 273 K CA 0.564 56.806 56.287 -0.075 0.000 0.935 273 K CB -0.438 32.019 32.500 -0.071 0.000 0.715 273 K HN 0.515 nan 8.250 nan 0.000 0.439 277 F N 1.030 120.894 119.950 -0.142 0.000 2.134 277 F HA -0.035 4.487 4.527 -0.009 0.000 0.299 277 F C 1.711 177.581 175.800 0.117 0.000 1.097 277 F CA 2.363 60.331 58.000 -0.053 0.000 1.264 277 F CB -0.162 38.772 39.000 -0.109 0.000 1.001 277 F HN 0.233 nan 8.300 nan 0.000 0.479 278 F N 0.092 120.115 119.950 0.121 0.000 2.451 278 F HA -0.066 4.456 4.527 -0.009 0.000 0.299 278 F C 1.767 177.538 175.800 -0.049 0.000 1.101 278 F CA 0.646 58.661 58.000 0.024 0.000 1.436 278 F CB -1.321 37.721 39.000 0.069 0.000 1.074 278 F HN 0.073 nan 8.300 nan 0.000 0.553 279 N N 0.517 119.277 118.700 0.101 0.000 2.279 279 N HA -0.035 4.700 4.740 -0.009 0.000 0.226 279 N C -0.196 175.281 175.510 -0.056 0.000 1.126 279 N CA 0.081 53.140 53.050 0.015 0.000 0.846 279 N CB -0.225 38.264 38.487 0.003 0.000 1.050 279 N HN 0.163 nan 8.380 nan 0.000 0.502 280 N N 0.996 119.635 118.700 -0.101 0.000 2.747 280 N HA -0.178 4.557 4.740 -0.009 0.000 0.249 280 N C -0.582 174.849 175.510 -0.131 0.000 1.107 280 N CA 0.886 53.850 53.050 -0.144 0.000 0.707 280 N CB -0.643 37.787 38.487 -0.095 0.000 1.054 280 N HN 0.455 nan 8.380 nan 0.000 0.555 281 R N -0.069 120.333 120.500 -0.164 0.000 2.803 281 R HA 0.257 4.591 4.340 -0.009 0.000 0.276 281 R C 0.302 176.530 176.300 -0.121 0.000 0.978 281 R CA -0.664 55.292 56.100 -0.240 0.000 0.939 281 R CB 0.831 30.780 30.300 -0.585 0.000 1.179 281 R HN 0.032 nan 8.270 nan 0.000 0.472 282 D N 0.016 120.405 120.400 -0.019 0.000 2.501 282 D HA 0.053 4.688 4.640 -0.009 0.000 0.226 282 D C -0.647 175.760 176.300 0.179 0.000 1.198 282 D CA -0.166 53.906 54.000 0.120 0.000 0.830 282 D CB -0.063 40.839 40.800 0.170 0.000 1.014 282 D HN 0.422 nan 8.370 nan 0.000 0.496 283 Y N -2.221 118.115 120.300 0.060 0.000 2.534 283 Y HA 0.679 5.224 4.550 -0.009 0.000 0.345 283 Y C -0.925 175.002 175.900 0.045 0.000 1.031 283 Y CA -1.854 56.273 58.100 0.046 0.000 1.022 283 Y CB 0.984 39.466 38.460 0.037 0.000 1.292 283 Y HN -0.248 nan 8.280 nan 0.000 0.459 284 V N 4.346 124.340 119.914 0.133 0.000 2.649 284 V HA 0.346 4.460 4.120 -0.009 0.000 0.292 284 V C 0.097 176.278 176.094 0.146 0.000 1.055 284 V CA -0.518 61.825 62.300 0.071 0.000 1.023 284 V CB 1.190 33.059 31.823 0.077 0.000 0.992 284 V HN 0.766 nan 8.190 nan 0.000 0.480 285 L N 5.815 127.088 121.223 0.084 0.000 2.319 285 L HA 0.455 4.790 4.340 -0.009 0.000 0.267 285 L C -1.390 175.530 176.870 0.083 0.000 1.011 285 L CA -1.782 53.121 54.840 0.105 0.000 0.818 285 L CB 2.479 44.588 42.059 0.083 0.000 1.316 285 L HN 0.397 nan 8.230 nan 0.000 0.432 286 P HA -0.156 nan 4.420 nan 0.000 0.218 286 P C 0.711 178.075 177.300 0.106 0.000 1.148 286 P CA 1.228 64.366 63.100 0.063 0.000 0.822 286 P CB 0.284 31.951 31.700 -0.056 0.000 0.784 287 E N -0.076 120.169 120.200 0.075 0.000 2.204 287 E HA -0.158 4.187 4.350 -0.009 0.000 0.195 287 E C 1.691 178.338 176.600 0.079 0.000 0.990 287 E CA 1.036 57.481 56.400 0.076 0.000 0.821 287 E CB -0.806 28.927 29.700 0.056 0.000 0.750 287 E HN 0.311 nan 8.360 nan 0.000 0.477 288 D N 0.282 120.724 120.400 0.069 0.000 2.144 288 D HA -0.115 4.520 4.640 -0.009 0.000 0.199 288 D C 1.915 178.260 176.300 0.075 0.000 0.984 288 D CA 0.895 54.929 54.000 0.057 0.000 0.834 288 D CB -0.086 40.733 40.800 0.032 0.000 0.955 288 D HN 0.247 nan 8.370 nan 0.000 0.465 289 I N 0.828 121.464 120.570 0.109 0.000 2.286 289 I HA -0.176 3.989 4.170 -0.009 0.000 0.245 289 I C 2.278 178.466 176.117 0.118 0.000 1.104 289 I CA 0.905 62.277 61.300 0.119 0.000 1.397 289 I CB -0.019 38.097 38.000 0.193 0.000 1.072 289 I HN -0.132 nan 8.210 nan 0.000 0.417 290 K N 0.391 120.881 120.400 0.150 0.000 2.148 290 K HA -0.213 4.102 4.320 -0.009 0.000 0.204 290 K C 1.993 178.660 176.600 0.113 0.000 1.050 290 K CA 1.237 57.605 56.287 0.135 0.000 0.942 290 K CB -0.142 32.447 32.500 0.149 0.000 0.724 290 K HN 0.157 nan 8.250 nan 0.000 0.446 291 E N 1.378 121.641 120.200 0.106 0.000 2.110 291 E HA -0.147 4.197 4.350 -0.009 0.000 0.193 291 E C 1.575 178.253 176.600 0.130 0.000 0.988 291 E CA 1.335 57.801 56.400 0.110 0.000 0.804 291 E CB 0.092 29.852 29.700 0.100 0.000 0.745 291 E HN 0.185 nan 8.360 nan 0.000 0.458 292 V N -2.797 117.185 119.914 0.112 0.000 3.578 292 V HA 0.498 4.613 4.120 -0.009 0.000 0.290 292 V C 1.929 178.085 176.094 0.103 0.000 1.376 292 V CA 0.501 62.868 62.300 0.112 0.000 1.083 292 V CB 0.016 31.883 31.823 0.074 0.000 0.911 292 V HN 0.254 nan 8.190 nan 0.000 0.433 293 A N 0.649 123.528 122.820 0.098 0.000 1.908 293 A HA -0.212 4.103 4.320 -0.009 0.000 0.218 293 A C 2.061 179.697 177.584 0.087 0.000 1.181 293 A CA 2.270 54.348 52.037 0.069 0.000 0.627 293 A CB -0.928 18.104 19.000 0.053 0.000 0.818 293 A HN 0.771 nan 8.150 nan 0.000 0.445 294 Y N 1.079 121.406 120.300 0.045 0.000 2.145 294 Y HA -0.207 4.338 4.550 -0.009 0.000 0.286 294 Y C 1.827 177.773 175.900 0.077 0.000 1.145 294 Y CA 2.062 60.190 58.100 0.047 0.000 1.148 294 Y CB -0.214 38.268 38.460 0.037 0.000 0.981 294 Y HN 0.345 nan 8.280 nan 0.000 0.507 295 D N 0.175 120.628 120.400 0.087 0.000 2.178 295 D HA -0.167 4.467 4.640 -0.009 0.000 0.201 295 D C 2.130 178.435 176.300 0.007 0.000 0.980 295 D CA 1.718 55.737 54.000 0.031 0.000 0.842 295 D CB -0.159 40.731 40.800 0.149 0.000 0.948 295 D HN 0.485 nan 8.370 nan 0.000 0.472 296 I N -0.296 120.300 120.570 0.043 0.000 2.703 296 I HA -0.071 4.094 4.170 -0.009 0.000 0.259 296 I C 1.957 178.104 176.117 0.049 0.000 1.151 296 I CA 0.452 61.811 61.300 0.098 0.000 1.470 296 I CB 0.258 38.284 38.000 0.044 0.000 1.112 296 I HN -0.076 nan 8.210 nan 0.000 0.437 297 L N 0.372 121.563 121.223 -0.054 0.000 2.463 297 L HA 0.047 4.382 4.340 -0.009 0.000 0.219 297 L C 2.068 178.842 176.870 -0.160 0.000 1.088 297 L CA 0.439 55.204 54.840 -0.124 0.000 0.849 297 L CB -0.517 41.480 42.059 -0.103 0.000 1.012 297 L HN 0.326 nan 8.230 nan 0.000 0.468 298 N N 0.183 118.726 118.700 -0.261 0.000 2.149 298 N HA -0.294 4.440 4.740 -0.009 0.000 0.188 298 N C 1.827 177.285 175.510 -0.087 0.000 1.019 298 N CA 1.945 54.791 53.050 -0.339 0.000 0.857 298 N CB -0.379 37.571 38.487 -0.896 0.000 0.997 298 N HN 0.486 nan 8.380 nan 0.000 0.426 299 H N -1.304 117.646 119.070 -0.200 0.000 2.551 299 H HA 0.334 4.885 4.556 -0.009 0.000 0.271 299 H C 0.911 176.178 175.328 -0.101 0.000 0.984 299 H CA -0.041 55.931 56.048 -0.126 0.000 1.164 299 H CB -0.027 29.681 29.762 -0.089 0.000 1.437 299 H HN 0.312 nan 8.280 nan 0.000 0.550 300 R N 0.429 120.712 120.500 -0.361 0.000 2.334 300 R HA 0.351 4.686 4.340 -0.009 0.000 0.212 300 R C 0.024 176.185 176.300 -0.231 0.000 0.897 300 R CA -0.035 55.872 56.100 -0.321 0.000 1.056 300 R CB 0.929 31.016 30.300 -0.356 0.000 1.046 300 R HN 0.189 nan 8.270 nan 0.000 0.513 301 I N 2.311 122.755 120.570 -0.211 0.000 2.321 301 I HA 0.214 4.379 4.170 -0.009 0.000 0.291 301 I C -0.549 175.412 176.117 -0.259 0.000 0.998 301 I CA -0.779 60.392 61.300 -0.214 0.000 1.227 301 I CB 1.510 39.425 38.000 -0.142 0.000 1.368 301 I HN -0.195 nan 8.210 nan 0.000 0.466 302 I N 7.486 127.803 120.570 -0.421 0.000 2.339 302 I HA 0.368 4.533 4.170 -0.009 0.000 0.290 302 I C 0.137 176.078 176.117 -0.292 0.000 0.994 302 I CA -0.702 60.330 61.300 -0.447 0.000 1.191 302 I CB 0.955 38.418 38.000 -0.895 0.000 1.343 302 I HN 0.375 nan 8.210 nan 0.000 0.458 303 L N 5.918 127.044 121.223 -0.161 0.000 2.399 303 L HA 0.329 4.664 4.340 -0.009 0.000 0.266 303 L C 0.416 177.266 176.870 -0.034 0.000 1.114 303 L CA -0.879 53.917 54.840 -0.074 0.000 0.804 303 L CB 0.684 42.707 42.059 -0.061 0.000 1.146 303 L HN 0.628 nan 8.230 nan 0.000 0.451 304 N N -0.015 118.700 118.700 0.024 0.000 2.503 304 N HA -0.040 4.695 4.740 -0.009 0.000 0.267 304 N C 0.623 176.189 175.510 0.093 0.000 1.214 304 N CA -0.376 52.719 53.050 0.074 0.000 0.959 304 N CB 0.400 38.944 38.487 0.094 0.000 1.142 304 N HN 0.532 nan 8.380 nan 0.000 0.455 305 Y N -0.017 120.285 120.300 0.005 0.000 2.132 305 Y HA -0.369 4.176 4.550 -0.010 0.000 0.280 305 Y C 2.639 178.540 175.900 0.002 0.000 1.193 305 Y CA 3.315 61.415 58.100 0.001 0.000 1.157 305 Y CB -0.638 37.826 38.460 0.006 0.000 0.966 305 Y HN 0.798 nan 8.280 nan 0.000 0.511 306 E N -0.219 120.091 120.200 0.183 0.000 2.106 306 E HA -0.075 4.270 4.350 -0.009 0.000 0.192 306 E C 2.222 178.841 176.600 0.031 0.000 0.984 306 E CA 1.389 57.857 56.400 0.113 0.000 0.806 306 E CB -1.254 28.525 29.700 0.131 0.000 0.750 306 E HN 0.664 nan 8.360 nan 0.000 0.458 307 A N 0.977 123.819 122.820 0.035 0.000 1.930 307 A HA -0.165 4.150 4.320 -0.009 0.000 0.217 307 A C 2.180 179.694 177.584 -0.117 0.000 1.175 307 A CA 1.587 53.607 52.037 -0.029 0.000 0.627 307 A CB -0.154 18.859 19.000 0.021 0.000 0.815 307 A HN 0.445 nan 8.150 nan 0.000 0.443 308 E N 0.084 120.210 120.200 -0.123 0.000 2.051 308 E HA -0.165 4.179 4.350 -0.009 0.000 0.192 308 E C 2.364 178.856 176.600 -0.179 0.000 0.991 308 E CA 1.255 57.556 56.400 -0.166 0.000 0.799 308 E CB -0.556 29.017 29.700 -0.212 0.000 0.748 308 E HN 0.579 nan 8.360 nan 0.000 0.449 309 A N 1.452 124.153 122.820 -0.198 0.000 1.933 309 A HA -0.215 4.100 4.320 -0.009 0.000 0.218 309 A C 2.040 179.564 177.584 -0.101 0.000 1.175 309 A CA 1.613 53.555 52.037 -0.159 0.000 0.628 309 A CB -0.485 18.433 19.000 -0.136 0.000 0.814 309 A HN 0.259 nan 8.150 nan 0.000 0.444 310 E N -1.145 119.001 120.200 -0.089 0.000 2.418 310 E HA 0.108 4.453 4.350 -0.009 0.000 0.197 310 E C 1.084 177.620 176.600 -0.107 0.000 1.026 310 E CA 0.554 56.906 56.400 -0.079 0.000 0.862 310 E CB -0.266 29.393 29.700 -0.067 0.000 0.799 310 E HN 0.753 nan 8.360 nan 0.000 0.518 311 G N 0.846 109.570 108.800 -0.126 0.000 2.131 311 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.223 311 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.223 311 G C 0.136 174.941 174.900 -0.158 0.000 0.990 311 G CA 0.174 45.199 45.100 -0.126 0.000 0.671 311 G HN 0.230 nan 8.290 nan 0.000 0.521 312 I N 1.506 121.947 120.570 -0.215 0.000 2.529 312 I HA 0.446 4.611 4.170 -0.009 0.000 0.284 312 I C 0.883 176.886 176.117 -0.190 0.000 1.082 312 I CA 0.222 61.351 61.300 -0.285 0.000 1.406 312 I CB 1.556 39.244 38.000 -0.519 0.000 1.405 312 I HN 0.170 nan 8.210 nan 0.000 0.548 313 S N 2.649 118.260 115.700 -0.147 0.000 2.537 313 S HA 0.290 4.755 4.470 -0.009 0.000 0.301 313 S C 1.117 175.696 174.600 -0.035 0.000 1.092 313 S CA -0.324 57.829 58.200 -0.078 0.000 1.048 313 S CB 1.427 64.590 63.200 -0.061 0.000 1.053 313 S HN 0.786 nan 8.310 nan 0.000 0.501 314 T N 2.033 116.593 114.554 0.010 0.000 2.881 314 T HA -0.116 4.229 4.350 -0.009 0.000 0.270 314 T C 1.798 176.584 174.700 0.144 0.000 1.068 314 T CA 1.145 63.269 62.100 0.040 0.000 1.131 314 T CB -0.346 68.518 68.868 -0.006 0.000 0.871 314 T HN 0.696 nan 8.240 nan 0.000 0.479 315 R N 1.453 122.092 120.500 0.231 0.000 2.080 315 R HA -0.182 4.153 4.340 -0.009 0.000 0.236 315 R C 2.999 179.334 176.300 0.058 0.000 1.137 315 R CA 2.322 58.535 56.100 0.189 0.000 0.943 315 R CB -1.018 29.234 30.300 -0.080 0.000 0.846 315 R HN 0.583 nan 8.270 nan 0.000 0.431 316 Q N 0.868 120.673 119.800 0.009 0.000 2.124 316 Q HA -0.109 4.226 4.340 -0.009 0.000 0.202 316 Q C 2.137 178.159 176.000 0.036 0.000 0.977 316 Q CA 1.893 57.696 55.803 -0.000 0.000 0.850 316 Q CB -0.761 27.958 28.738 -0.031 0.000 0.901 316 Q HN 0.629 nan 8.270 nan 0.000 0.429 317 I N -0.279 120.320 120.570 0.048 0.000 2.202 317 I HA -0.204 3.960 4.170 -0.009 0.000 0.242 317 I C 2.457 178.607 176.117 0.055 0.000 1.091 317 I CA 1.312 62.653 61.300 0.068 0.000 1.368 317 I CB -0.191 37.850 38.000 0.068 0.000 1.058 317 I HN 0.352 nan 8.210 nan 0.000 0.410 318 I N 0.475 121.088 120.570 0.071 0.000 2.226 318 I HA -0.259 3.906 4.170 -0.009 0.000 0.245 318 I C 2.744 178.901 176.117 0.067 0.000 1.100 318 I CA 1.211 62.556 61.300 0.074 0.000 1.374 318 I CB -0.412 37.676 38.000 0.148 0.000 1.057 318 I HN 0.111 nan 8.210 nan 0.000 0.413 319 E N 0.135 120.373 120.200 0.065 0.000 2.058 319 E HA -0.216 4.129 4.350 -0.009 0.000 0.194 319 E C 2.218 178.846 176.600 0.046 0.000 0.997 319 E CA 1.845 58.272 56.400 0.045 0.000 0.801 319 E CB -0.939 28.773 29.700 0.019 0.000 0.746 319 E HN 0.605 nan 8.360 nan 0.000 0.450 320 T N 0.595 115.178 114.554 0.048 0.000 2.746 320 T HA -0.049 4.295 4.350 -0.009 0.000 0.267 320 T C 1.989 176.719 174.700 0.049 0.000 1.039 320 T CA 1.322 63.453 62.100 0.052 0.000 1.142 320 T CB -0.317 68.589 68.868 0.064 0.000 0.866 320 T HN 0.238 nan 8.240 nan 0.000 0.444 321 I N 0.707 121.296 120.570 0.032 0.000 2.179 321 I HA -0.131 4.034 4.170 -0.009 0.000 0.242 321 I C 2.251 178.388 176.117 0.033 0.000 1.088 321 I CA 1.189 62.492 61.300 0.005 0.000 1.357 321 I CB -0.387 37.586 38.000 -0.046 0.000 1.051 321 I HN 0.197 nan 8.210 nan 0.000 0.409 322 L N 0.099 121.352 121.223 0.050 0.000 2.131 322 L HA -0.206 4.129 4.340 -0.009 0.000 0.210 322 L C 2.639 179.574 176.870 0.109 0.000 1.092 322 L CA 1.360 56.255 54.840 0.093 0.000 0.759 322 L CB -0.481 41.632 42.059 0.091 0.000 0.903 322 L HN 0.180 nan 8.230 nan 0.000 0.435 323 R N -0.492 120.057 120.500 0.081 0.000 2.148 323 R HA -0.129 4.205 4.340 -0.009 0.000 0.223 323 R C 2.175 178.526 176.300 0.086 0.000 1.088 323 R CA 0.811 56.957 56.100 0.076 0.000 0.985 323 R CB 0.012 30.347 30.300 0.058 0.000 0.880 323 R HN 0.052 nan 8.270 nan 0.000 0.451 324 K N -0.102 120.355 120.400 0.095 0.000 2.168 324 K HA 0.095 4.410 4.320 -0.009 0.000 0.201 324 K C -0.097 176.596 176.600 0.154 0.000 1.049 324 K CA 0.409 56.764 56.287 0.113 0.000 0.974 324 K CB 0.530 33.098 32.500 0.112 0.000 0.792 324 K HN -0.164 nan 8.250 nan 0.000 0.463 325 V N 3.227 123.243 119.914 0.170 0.000 2.521 325 V HA 0.088 4.203 4.120 -0.009 0.000 0.286 325 V C -0.039 176.221 176.094 0.277 0.000 1.034 325 V CA -0.495 61.950 62.300 0.241 0.000 1.045 325 V CB 0.735 32.667 31.823 0.182 0.000 0.974 325 V HN 0.309 nan 8.190 nan 0.000 0.480 326 N N 4.204 123.039 118.700 0.225 0.000 2.476 326 N HA 0.544 5.279 4.740 -0.009 0.000 0.275 326 N C -0.510 175.069 175.510 0.115 0.000 1.190 326 N CA -0.490 52.639 53.050 0.131 0.000 0.977 326 N CB 2.052 40.590 38.487 0.085 0.000 1.200 326 N HN 0.469 nan 8.380 nan 0.000 0.515 327 I N 0.359 120.901 120.570 -0.045 0.000 2.359 327 I HA 0.090 4.255 4.170 -0.009 0.000 0.294 327 I C 0.811 176.911 176.117 -0.030 0.000 0.987 327 I CA -0.497 60.738 61.300 -0.109 0.000 1.225 327 I CB 1.715 39.533 38.000 -0.303 0.000 1.366 327 I HN 0.245 nan 8.210 nan 0.000 0.466 328 T N 6.060 120.620 114.554 0.009 0.000 2.729 328 T HA 0.361 4.706 4.350 -0.009 0.000 0.296 328 T C 0.345 175.043 174.700 -0.003 0.000 0.928 328 T CA -0.445 61.662 62.100 0.011 0.000 1.045 328 T CB 0.141 69.024 68.868 0.026 0.000 0.902 328 T HN 0.733 nan 8.240 nan 0.000 0.500 329 K N 0.000 120.395 120.400 -0.008 0.000 2.780 329 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 329 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 329 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543